(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C32H38N2O4 — CID 155994510

About (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 155994510) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 155994510
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C32H38N2O4/c1-3-33-21-11-4-5-12-22-34(31(35)26-17-19-28(37-2)20-18-26)27(23-25-13-7-6-8-14-25)24-38-30-16-10-9-15-29(30)32(33)36/h6-10,13-20,27H,3-5,11-12,21-24H2,1-2H3/t27-/m0/s1
• InChIKey: WHZZTVTWASZIBO-MHZLTWQESA-N
• XLogP: 5.86
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 155994510) is (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is WHZZTVTWASZIBO-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N2O4/c1-3-33-21-11-4-5-12-22-34(31(35)26-17-19-28(37-2)20-18-26)27(23-25-13-7-6-8-14-25)24-38-30-16-10-9-15-29(30)32(33)36/h6-10,13-20,27H,3-5,11-12,21-24H2,1-2H3/t27-/m0/s1.

What are the key properties of (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 514.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 155994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).