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Chemical ID: 6926844

Cc1c2c(n(n1)c3ccccc3)OC(=C(C2c4ccccc4OC(F)F)C#N)N

Chemical ID:

6926844

Name [?]:

4-amino-2-[2-(difluoromethoxy)phenyl]-9-methyl-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

Cc1c2c(n(n1)c3ccccc3)OC(=C(C2c4ccccc4OC(F)F)C#N)N

InChi [?]:

InChI=1/C21H16F2N4O2/c1-12-17-18(14-9-5-6-10-16(14)28-21(22)23)15(11-24)19(25)29-20(17)27(26-12)13-7-3-2-4-8-13/h2-10,18,21H,25H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,19,20,8,12,18,21,27,2,7,17,15,22,3,16,14,4,24,25,26,28,29,6,5,23,13/E:(3,4)(7,8)(22,23)/rA:29cCCCCNNCCCCCCOCCCCCCCCCOCFFCNN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s3s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s24;s24;s15;t27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆F₂N₄O₂
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.69323
Area:	554.481
Solvation:	-4.1688
Coulombic:	-53.7659

Bond Count [?]

All:	32
Single:	22
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	394.374
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.62
LogP (Chemaxon):	3.91

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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