17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one

C31H22N2O — CID 134300303

IUPAC17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one
SMILESCC1C=CC=CC1c1ccc2c3c1cccc3c(=O)n1c3cc(-c4ccccc4)ccc3nc21
InChIInChI=1S/C31H22N2O/c1-19-8-5-6-11-22(19)23-15-16-25-29-24(23)12-7-13-26(29)31(34)33-28-18-21(20-9-3-2-4-10-20)14-17-27(28)32-30(25)33/h2-19,22H,1H3
InChIKeyKOOSUQZYIWCNJC-UHFFFAOYSA-N
MW438.53 g/mol
LogP7.10
Rot. Bonds2

About 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one

17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one (PubChem CID 134300303) has the molecular formula C31H22N2O and a molecular weight of 438.53 g/mol. Its IUPAC name is 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one.

Molecular Properties

Compound Name17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one
PubChem CID134300303
Molecular FormulaC31H22N2O
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one
SMILESCC1C=CC=CC1c1ccc2c3c1cccc3c(=O)n1c3cc(-c4ccccc4)ccc3nc21
InChIInChI=1S/C31H22N2O/c1-19-8-5-6-11-22(19)23-15-16-25-29-24(23)12-7-13-26(29)31(34)33-28-18-21(20-9-3-2-4-10-20)14-17-27(28)32-30(25)33/h2-19,22H,1H3
InChIKeyKOOSUQZYIWCNJC-UHFFFAOYSA-N
XLogP7.10
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one with MolForge

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Related Compounds

7-(6-methylcyclohexa-2,4-dien-1-yl)-17-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-nonaen-11-one
CID 123255141
15-bromo-7-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
CID 71114172
6,14-diphenyl-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
CID 71113630
5,7-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;6,8-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;6-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one;17-phenyl-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 157397567
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
5,7,17-triphenyl-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 71093730
11-oxo-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-carbaldehyde
CID 88895903
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 4573552
17-hydroxy-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 141341157
15-amino-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
CID 3512510
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606

Frequently Asked Questions

What is the IUPAC name of 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one?
The IUPAC name of 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one (CID 134300303) is 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one.
What is the SMILES notation for 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one?
The canonical SMILES for 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one is CC1C=CC=CC1c1ccc2c3c1cccc3c(=O)n1c3cc(-c4ccccc4)ccc3nc21.
What is the InChIKey of 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one?
The InChIKey is KOOSUQZYIWCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O/c1-19-8-5-6-11-22(19)23-15-16-25-29-24(23)12-7-13-26(29)31(34)33-28-18-21(20-9-3-2-4-10-20)14-17-27(28)32-30(25)33/h2-19,22H,1H3.
What are the key properties of 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one?
17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one has a molecular weight of 438.53 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(6-methylcyclohexa-2,4-dien-1-yl)-7-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-nonaen-11-one is sourced from PubChem (CID 134300303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).