(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H22BrN3O2 — CID 8539604

IUPAC(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-14-11-19(25)22-17-5-3-4-6-18(17)24(14)20(26)13-23(2)12-15-7-9-16(21)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyXMUMPVWAYLZLJU-AWEZNQCLSA-N
MW416.32 g/mol
LogP3.64
Rot. Bonds4

About (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8539604) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID8539604
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O2/c1-14-11-19(25)22-17-5-3-4-6-18(17)24(14)20(26)13-23(2)12-15-7-9-16(21)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyXMUMPVWAYLZLJU-AWEZNQCLSA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927843
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
2-[4-[[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]methyl]phenyl]benzonitrile
CID 16618177
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
5-[2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17419218
5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927848
N-(4-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
CID 42927833
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 42281330
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
2-(4-fluorophenoxy)-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]acetamide
CID 17406803
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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8539604) is (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(Br)cc1.
What is the InChIKey of (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is XMUMPVWAYLZLJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-14-11-19(25)22-17-5-3-4-6-18(17)24(14)20(26)13-23(2)12-15-7-9-16(21)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 416.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).