18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile

C33H20ClN3O — CID 123615905

IUPAC18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile
SMILESCC1(c2ccccc2)C=Cc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2C=C1C#N)c54
InChIInChI=1S/C33H20ClN3O/c1-33(21-10-6-3-7-11-21)17-16-27-28(18-22(33)19-35)37-31(36-27)24-14-15-26(34)30-23(20-8-4-2-5-9-20)12-13-25(29(24)30)32(37)38/h2-18H,1H3
InChIKeyBZXXGQSACLEIAL-UHFFFAOYSA-N
MW510.00 g/mol
LogP7.65
Rot. Bonds2

About 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile

18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile (PubChem CID 123615905) has the molecular formula C33H20ClN3O and a molecular weight of 510.00 g/mol. Its IUPAC name is 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile.

Molecular Properties

Compound Name18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile
PubChem CID123615905
Molecular FormulaC33H20ClN3O
Molecular Weight510.00 g/mol
Exact Mass509.13
IUPAC Name18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile
SMILESCC1(c2ccccc2)C=Cc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2C=C1C#N)c54
InChIInChI=1S/C33H20ClN3O/c1-33(21-10-6-3-7-11-21)17-16-27-28(18-22(33)19-35)37-31(36-27)24-14-15-26(34)30-23(20-8-4-2-5-9-20)12-13-25(29(24)30)32(37)38/h2-18H,1H3
InChIKeyBZXXGQSACLEIAL-UHFFFAOYSA-N
XLogP7.65
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile with MolForge

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Related Compounds

7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(21),2,4(10),5,8,13,15,17,19-nonaene-8,18-dicarbonitrile
CID 123877688
11-oxo-7,17-diphenyl-7-(2-phenylethyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,12(20),13,15,17-octaene-6,15-dicarbonitrile
CID 123910961
bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene
CID 159305162
7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile
CID 140726026
11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6,15-dicarbonitrile;toluene
CID 159720545
(E)-3-[12-[(2,3-diphenylcyclopropylidene)methyl]-15-oxo-4,6-diphenyl-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10,12-heptaen-13-yl]-2-methylprop-2-enenitrile
CID 167007150
11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
CID 71113739
4-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)benzonitrile
CID 154620524
15-(2-methylphenyl)-11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;15-(2-methylphenyl)-11-oxo-6,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile
CID 161117628
5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 71113635
6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 135251949
15-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;17-(11-oxo-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-17-yl)-5,7-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 159583333

Frequently Asked Questions

What is the IUPAC name of 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile?
The IUPAC name of 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile (CID 123615905) is 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile.
What is the SMILES notation for 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile?
The canonical SMILES for 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile is CC1(c2ccccc2)C=Cc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2C=C1C#N)c54.
What is the InChIKey of 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile?
The InChIKey is BZXXGQSACLEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClN3O/c1-33(21-10-6-3-7-11-21)17-16-27-28(18-22(33)19-35)37-31(36-27)24-14-15-26(34)30-23(20-8-4-2-5-9-20)12-13-25(29(24)30)32(37)38/h2-18H,1H3.
What are the key properties of 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile?
18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile has a molecular weight of 510.00 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-7-methyl-12-oxo-7,16-diphenyl-3,11-diazapentacyclo[11.7.1.02,11.04,10.017,21]henicosa-1(20),2,4(10),5,8,13(21),14,16,18-nonaene-8-carbonitrile is sourced from PubChem (CID 123615905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).