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

C21H22N2O4 — CID 11920730

IUPAC(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC(=O)c1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(24)15-8-10-16(11-9-15)27-13-21(26)23-14(2)12-20(25)22-17-6-4-5-7-18(17)23/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyKNUNXTIVQRLQSP-AWEZNQCLSA-N
MW366.42 g/mol
LogP3.42
Rot. Bonds5

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

(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 11920730) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID11920730
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC(=O)c1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(24)15-8-10-16(11-9-15)27-13-21(26)23-14(2)12-20(25)22-17-6-4-5-7-18(17)23/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyKNUNXTIVQRLQSP-AWEZNQCLSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
(4R)-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533545
5-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25162937
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 46805908
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
CID 42281317
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-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 46804963
2-(4-cyanophenoxy)-N-methyl-N-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]acetamide
CID 42281347
N-benzyl-3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethoxy]benzamide
CID 25489581
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 43023064

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 11920730) is (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCC(=O)c1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1.
What is the InChIKey of (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KNUNXTIVQRLQSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-19(24)15-8-10-16(11-9-15)27-13-21(26)23-14(2)12-20(25)22-17-6-4-5-7-18(17)23/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 366.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11920730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).