(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C26H27N3O2 — CID 1143906

IUPAC(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O2/c1-4-23(31)29-21-12-8-7-11-19(21)28-20-13-26(2,3)14-22(30)24(20)25(29)17-15-27-18-10-6-5-9-16(17)18/h5-12,15,25,27-28H,4,13-14H2,1-3H3/t25-/m1/s1
InChIKeyPCEKDXLAAVMYJQ-RUZDIDTESA-N
MW413.52 g/mol
LogP5.72
Rot. Bonds2

About (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1143906) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1143906
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O2/c1-4-23(31)29-21-12-8-7-11-19(21)28-20-13-26(2,3)14-22(30)24(20)25(29)17-15-27-18-10-6-5-9-16(17)18/h5-12,15,25,27-28H,4,13-14H2,1-3H3/t25-/m1/s1
InChIKeyPCEKDXLAAVMYJQ-RUZDIDTESA-N
XLogP5.72
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027549
9,9-dimethyl-5-propanoyl-6-(2-propoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3761701
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507
(6S)-9,9-dimethyl-5-propanoyl-6-pyridin-3-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117907
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867054
(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1220801

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1143906) is (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PCEKDXLAAVMYJQ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-23(31)29-21-12-8-7-11-19(21)28-20-13-26(2,3)14-22(30)24(20)25(29)17-15-27-18-10-6-5-9-16(17)18/h5-12,15,25,27-28H,4,13-14H2,1-3H3/t25-/m1/s1.
What are the key properties of (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 413.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1143906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).