(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C23H25N3O2 — CID 8555232

IUPAC(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-15-22(27)24-20-9-5-6-10-21(20)26(17)23(28)16-25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,17H,12-16H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyMNVMCMMKYHXJTB-KRWDZBQOSA-N
MW375.47 g/mol
LogP3.54
Rot. Bonds3

About (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8555232) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID8555232
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-15-22(27)24-20-9-5-6-10-21(20)26(17)23(28)16-25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,17H,12-16H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyMNVMCMMKYHXJTB-KRWDZBQOSA-N
XLogP3.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221
(4S)-5-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30729990
(4R)-5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40937988
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
(5S)-5-ethyl-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 7531488
3'-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55356601

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8555232) is (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC=C(c2ccccc2)CC1.
What is the InChIKey of (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is MNVMCMMKYHXJTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-15-22(27)24-20-9-5-6-10-21(20)26(17)23(28)16-25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,17H,12-16H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8555232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).