(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C30H33ClN2O3 — CID 133069575

About (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133069575) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
• PubChem CID: 133069575
• Molecular Formula: C30H33ClN2O3
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.22
• IUPAC Name: (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
• SMILES: CCN1CCCCCN(C(=O)c2cccc(Cl)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C30H33ClN2O3/c1-2-32-18-9-4-10-19-33(29(34)24-14-11-15-25(31)21-24)26(20-23-12-5-3-6-13-23)22-36-28-17-8-7-16-27(28)30(32)35/h3,5-8,11-17,21,26H,2,4,9-10,18-20,22H2,1H3/t26-/m1/s1
• InChIKey: ZTGQQAOLQANVTH-AREMUKBSSA-N
• XLogP: 6.12
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The IUPAC name of (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133069575) is (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

What is the SMILES notation for (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The canonical SMILES for (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(C(=O)c2cccc(Cl)c2)[C@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

The InChIKey is ZTGQQAOLQANVTH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-2-32-18-9-4-10-19-33(29(34)24-14-11-15-25(31)21-24)26(20-23-12-5-3-6-13-23)22-36-28-17-8-7-16-27(28)30(32)35/h3,5-8,11-17,21,26H,2,4,9-10,18-20,22H2,1H3/t26-/m1/s1.

What are the key properties of (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?

(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 505.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133069575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).