[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium

C20H23ClN3O2+ — CID 8598709

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-9-5-6-10-18(17)24(13)20(26)12-22-14(2)15-7-3-4-8-16(15)21/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/p+1/t13-,14-/m0/s1
InChIKeyQYCYAQCWQJSZGX-KBPBESRZSA-O
MW372.88 g/mol
LogP2.73
Rot. Bonds4

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 8598709) has the molecular formula C20H23ClN3O2+ and a molecular weight of 372.88 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
PubChem CID8598709
Molecular FormulaC20H23ClN3O2+
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-9-5-6-10-18(17)24(13)20(26)12-22-14(2)15-7-3-4-8-16(15)21/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/p+1/t13-,14-/m0/s1
InChIKeyQYCYAQCWQJSZGX-KBPBESRZSA-O
XLogP2.73
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636552
(4R)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636547
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4S)-N,4-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 6934559
(2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
CID 129376860
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
N-(2-chlorophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 17494997
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9306625
2-[ethyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 46614321
2-[ethyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 8792857
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium (CID 8598709) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium?
The InChIKey is QYCYAQCWQJSZGX-KBPBESRZSA-O. The full InChI is InChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-9-5-6-10-18(17)24(13)20(26)12-22-14(2)15-7-3-4-8-16(15)21/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/p+1/t13-,14-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 372.88 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8598709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).