(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C22H25N3O2 — CID 1117880

IUPAC(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccn1C
InChIInChI=1S/C22H25N3O2/c1-14(26)25-17-9-6-5-8-15(17)23-16-12-22(2,3)13-19(27)20(16)21(25)18-10-7-11-24(18)4/h5-11,21,23H,12-13H2,1-4H3/t21-/m1/s1
InChIKeyINPMKGYYZKWCDW-OAQYLSRUSA-N
MW363.46 g/mol
LogP4.19
Rot. Bonds1

About (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1117880) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1117880
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccn1C
InChIInChI=1S/C22H25N3O2/c1-14(26)25-17-9-6-5-8-15(17)23-16-12-22(2,3)13-19(27)20(16)21(25)18-10-7-11-24(18)4/h5-11,21,23H,12-13H2,1-4H3/t21-/m1/s1
InChIKeyINPMKGYYZKWCDW-OAQYLSRUSA-N
XLogP4.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1270142
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6S)-5-acetyl-6-anthracen-9-yl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786758
(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1415940
5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024

Frequently Asked Questions

What is the IUPAC name of (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1117880) is (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccn1C.
What is the InChIKey of (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is INPMKGYYZKWCDW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14(26)25-17-9-6-5-8-15(17)23-16-12-22(2,3)13-19(27)20(16)21(25)18-10-7-11-24(18)4/h5-11,21,23H,12-13H2,1-4H3/t21-/m1/s1.
What are the key properties of (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 363.46 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1117880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).