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Chemical ID: 7192047

Cc1c2c(cc(nc2n(n1)c3ccccc3)c4cccc(c4)OC(F)F)C(=O)OC

Chemical ID:

7192047

Name [?]:

methyl 4-[3-(difluoromethoxy)phenyl]-9-methyl-7-phenyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene-2-carboxylate

SMILES [?]:

Cc1c2c(cc(nc2n(n1)c3ccccc3)c4cccc(c4)OC(F)F)C(=O)OC

InChi [?]:

InChI=1/C22H17F2N3O3/c1-13-19-17(21(28)29-2)12-18(14-7-6-10-16(11-14)30-22(23)24)25-20(19)27(26-13)15-8-4-3-5-9-15/h3-12,22H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,14,13,15,19,18,12,16,20,22,5,2,17,11,21,4,6,3,8,27,24,25,26,7,10,9,28,29,23/E:(4,5)(8,9)(23,24)/rA:30nCCCCCCNCNNCCCCCCCCCCCCOCFFCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s9;s11;d12;s13;d14;d11s15;s6;s17;d18;s19;d20;d17s21;s21;s23;s24;s24;s4;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇F₂N₃O₃
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3943
Area:	593.766
Solvation:	-4.44988
Coulombic:	-50.9865

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.386
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.73
LogP (Chemaxon):	4.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value