(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone

C27H29ClN2O — CID 6567138

About (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone

(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone (PubChem CID 6567138) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
• PubChem CID: 6567138
• Molecular Formula: C27H29ClN2O
• Molecular Weight: 433.00 g/mol
• Exact Mass: 432.20
• IUPAC Name: (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
• SMILES: O=C(c1ccccc1Cl)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
• InChI: InChI=1S/C27H29ClN2O/c28-23-11-5-4-9-21(23)27(31)30-16-15-29-24-14-13-19(18-7-2-1-3-8-18)17-22(24)20-10-6-12-25(30)26(20)29/h4-5,9,11,13-14,17-18,25H,1-3,6-8,10,12,15-16H2/t25-/m0/s1
• InChIKey: AWZNDLPVDDDQJZ-VWLOTQADSA-N
• XLogP: 6.88
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.00
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?

The IUPAC name of (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone (CID 6567138) is (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?

The canonical SMILES for (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone is O=C(c1ccccc1Cl)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31.

What is the InChIKey of (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?

The InChIKey is AWZNDLPVDDDQJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O/c28-23-11-5-4-9-21(23)27(31)30-16-15-29-24-14-13-19(18-7-2-1-3-8-18)17-22(24)20-10-6-12-25(30)26(20)29/h4-5,9,11,13-14,17-18,25H,1-3,6-8,10,12,15-16H2/t25-/m0/s1.

What are the key properties of (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone?

(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone has a molecular weight of 433.00 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone is sourced from PubChem (CID 6567138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).