(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C31H36N2O4 — CID 133079635

About (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133079635) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
• PubChem CID: 133079635
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
• SMILES: CCN1CCCCCN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C31H36N2O4/c1-3-32-20-10-5-11-21-33(30(34)25-16-18-27(36-2)19-17-25)26(22-24-12-6-4-7-13-24)23-37-29-15-9-8-14-28(29)31(32)35/h4,6-9,12-19,26H,3,5,10-11,20-23H2,1-2H3/t26-/m0/s1
• InChIKey: GOIRPTUZWZSGIF-SANMLTNESA-N
• XLogP: 5.47
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The IUPAC name of (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133079635) is (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

What is the SMILES notation for (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The canonical SMILES for (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(C(=O)c2ccc(OC)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The InChIKey is GOIRPTUZWZSGIF-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-32-20-10-5-11-21-33(30(34)25-16-18-27(36-2)19-17-25)26(22-24-12-6-4-7-13-24)23-37-29-15-9-8-14-28(29)31(32)35/h4,6-9,12-19,26H,3,5,10-11,20-23H2,1-2H3/t26-/m0/s1.

What are the key properties of (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 500.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133079635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).