(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H22ClN3O2 — CID 8636552

IUPAC(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-5-3-4-6-18(17)24(13)20(26)12-22-14(2)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyCYOFVAOCWDBSOJ-KBPBESRZSA-N
MW371.87 g/mol
LogP3.75
Rot. Bonds4

About (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8636552) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID8636552
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-5-3-4-6-18(17)24(13)20(26)12-22-14(2)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyCYOFVAOCWDBSOJ-KBPBESRZSA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8636547
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8635542
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47019054
2-[1-(3-chlorophenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112796829
[(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
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
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
2-chloro-4-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(2-methylpropyl)benzamide
CID 52704763
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 (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8636552) is (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H](NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is CYOFVAOCWDBSOJ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-13-11-19(25)23-17-5-3-4-6-18(17)24(13)20(26)12-22-14(2)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 371.87 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8636552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).