(11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H28BrN3O3 — CID 93052341

About (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 93052341) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 93052341
• Molecular Formula: C25H28BrN3O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(Br)c1
• InChI: InChI=1S/C25H28BrN3O3/c1-16-6-3-4-9-19(16)27-24(31)25(2)15-28-20-10-11-32-22(20)13-21(28)23(30)29(25)14-17-7-5-8-18(26)12-17/h5,7-8,10-13,16,19H,3-4,6,9,14-15H2,1-2H3,(H,27,31)/t16-,19+,25+/m1/s1
• InChIKey: OAWUQPFVYVNUDW-GSQWSPMESA-N
• XLogP: 5.11
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 93052341) is (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(Br)c1.

What is the InChIKey of (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is OAWUQPFVYVNUDW-GSQWSPMESA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-16-6-3-4-9-19(16)27-24(31)25(2)15-28-20-10-11-32-22(20)13-21(28)23(30)29(25)14-17-7-5-8-18(26)12-17/h5,7-8,10-13,16,19H,3-4,6,9,14-15H2,1-2H3,(H,27,31)/t16-,19+,25+/m1/s1.

What are the key properties of (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 93052341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).