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

C19H23ClN2O2 — CID 41090060

IUPAC(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCl
InChIInChI=1S/C19H23ClN2O2/c1-4-14-18-13(9-19(2,3)10-16(18)23)21-12-7-5-6-8-15(12)22(14)17(24)11-20/h5-8,14,21H,4,9-11H2,1-3H3/t14-/m0/s1
InChIKeyKIVXJBZEAOJHGN-AWEZNQCLSA-N
MW346.86 g/mol
LogP4.11
Rot. Bonds2

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

(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41090060) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41090060
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCl
InChIInChI=1S/C19H23ClN2O2/c1-4-14-18-13(9-19(2,3)10-16(18)23)21-12-7-5-6-8-15(12)22(14)17(24)11-20/h5-8,14,21H,4,9-11H2,1-3H3/t14-/m0/s1
InChIKeyKIVXJBZEAOJHGN-AWEZNQCLSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 19056704
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
(6R)-9,9-dimethyl-7-oxo-6-phenyl-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733196
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056724
(6R)-6-(1H-indol-3-yl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143906
(6S)-6-(2,6-dichlorophenyl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27871505
N-[3-(dimethylamino)propyl]-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide;hydrochloride
CID 163329639
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056734
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41090060) is (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCl.
What is the InChIKey of (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KIVXJBZEAOJHGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-4-14-18-13(9-19(2,3)10-16(18)23)21-12-7-5-6-8-15(12)22(14)17(24)11-20/h5-8,14,21H,4,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 346.86 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41090060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).