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Chemical ID: 6148498

Cc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccc(cc4)Cl)c5ccco5

Chemical ID:

6148498

Name [?]:

3-(4-chlorophenyl)-2-(2-furyl)-7-(p-tolyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione

SMILES [?]:

Cc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccc(cc4)Cl)c5ccco5

InChi [?]:

InChI=1/C22H17ClN2O4/c1-13-4-8-15(9-5-13)24-21(26)18-19(17-3-2-12-28-17)25(29-20(18)22(24)27)16-10-6-14(23)7-11-16/h2-12,18-20H,1H3

InChi Info:

AuxInfo=1/0/N:1,27,26,3,7,20,22,4,6,19,23,28,2,21,5,18,25,11,12,15,9,16,24,8,13,10,17,29,14/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCNCOCCNOCCOCCCCCCClCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s13;s18;d19;s20;d21;d18s22;s21;s12;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	4

ZAP Information [?]

Total:	8.97839
Area:	583.519
Solvation:	-5.60959
Coulombic:	-37.3863

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	408.834
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.04
LogP (Chemaxon):	4.16

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