(6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H26N2O3 — CID 25420021

About (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 25420021) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 25420021
• Molecular Formula: C31H26N2O3
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.19
• IUPAC Name: (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc12
• InChI: InChI=1S/C31H26N2O3/c1-36-28-19-7-4-13-23(28)30-29-25(16-9-18-27(29)34)32-24-15-5-6-17-26(24)33(30)31(35)22-14-8-11-20-10-2-3-12-21(20)22/h2-8,10-15,17,19,30,32H,9,16,18H2,1H3/t30-/m0/s1
• InChIKey: MLLWZZKKFFTCBH-PMERELPUSA-N
• XLogP: 6.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 25420021) is (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc12.

What is the InChIKey of (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is MLLWZZKKFFTCBH-PMERELPUSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-36-28-19-7-4-13-23(28)30-29-25(16-9-18-27(29)34)32-24-15-5-6-17-26(24)33(30)31(35)22-14-8-11-20-10-2-3-12-21(20)22/h2-8,10-15,17,19,30,32H,9,16,18H2,1H3/t30-/m0/s1.

What are the key properties of (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.56 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25420021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).