(6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C34H38N2O5 — CID 6559419

About (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 6559419) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 6559419
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1O[C@H](C)CC
• InChI: InChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,34-35H,6-7,18-19H2,1-5H3/t21-,23-,34-/m1/s1
• InChIKey: OPQAWJZBDQKYQD-HHVGTGTNSA-N
• XLogP: 7.19
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 6559419) is (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1O[C@H](C)CC.

What is the InChIKey of (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is OPQAWJZBDQKYQD-HHVGTGTNSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,34-35H,6-7,18-19H2,1-5H3/t21-,23-,34-/m1/s1.

What are the key properties of (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 554.69 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-6-[2-[(2R)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6559419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).