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

C31H22N2O — CID 123255141

About 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

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 (PubChem CID 123255141) has the molecular formula C31H22N2O and a molecular weight of 438.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123255141
• Molecular Formula: C31H22N2O
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.17
• IUPAC Name: 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
• SMILES: CC1C=CC=CC1c1ccc2nc3c4ccc(-c5ccccc5)c5cccc(c(=O)n3c2c1)c54
• InChI: InChI=1S/C31H22N2O/c1-19-8-5-6-11-22(19)21-14-17-27-28(18-21)33-30(32-27)25-16-15-23(20-9-3-2-4-10-20)24-12-7-13-26(29(24)25)31(33)34/h2-19,22H,1H3
• InChIKey: KMCKZWPHIPGEGG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1C=CC=CC1c1ccc2nc3c4ccc(-c5ccccc5)c5cccc(c(=O)n3c2c1)c54.

What is the InChIKey of 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?

The InChIKey is KMCKZWPHIPGEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O/c1-19-8-5-6-11-22(19)21-14-17-27-28(18-21)33-30(32-27)25-16-15-23(20-9-3-2-4-10-20)24-12-7-13-26(29(24)25)31(33)34/h2-19,22H,1H3.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 123255141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).