(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H35N3O2 — CID 1010194

About (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1010194) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1010194
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H35N3O2/c1-18(2)15-25(33)31-23-10-8-7-9-21(23)29-22-16-28(3,4)17-24(32)26(22)27(31)19-11-13-20(14-12-19)30(5)6/h7-14,18,27,29H,15-17H2,1-6H3/t27-/m1/s1
• InChIKey: KBIPPHDYJJXYAY-HHHXNRCGSA-N
• XLogP: 5.94
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1010194) is (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is KBIPPHDYJJXYAY-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-18(2)15-25(33)31-23-10-8-7-9-21(23)29-22-16-28(3,4)17-24(32)26(22)27(31)19-11-13-20(14-12-19)30(5)6/h7-14,18,27,29H,15-17H2,1-6H3/t27-/m1/s1.

What are the key properties of (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 445.61 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).