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

C19H19N3O5 — CID 8563672

IUPAC(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-12-7-8-17(16(9-12)22(25)26)27-11-19(24)21-13(2)10-18(23)20-14-5-3-4-6-15(14)21/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyMRZZTIXHZAVEPH-ZDUSSCGKSA-N
MW369.38 g/mol
LogP3.05
Rot. Bonds4

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

(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8563672) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID8563672
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-12-7-8-17(16(9-12)22(25)26)27-11-19(24)21-13(2)10-18(23)20-14-5-3-4-6-15(14)21/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyMRZZTIXHZAVEPH-ZDUSSCGKSA-N
XLogP3.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 52619017
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8012971
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] 4-(4-methylphenoxy)butanoate
CID 46804963
(4S)-4-methyl-5-[2-(4-propanoylphenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11920730
(4R)-4-methyl-5-[2-[4-(trifluoromethyl)phenoxy]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7533545
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
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
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
(4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25347292
4-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-nitrobenzenesulfonamide
CID 55511712

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8563672) is (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is MRZZTIXHZAVEPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12-7-8-17(16(9-12)22(25)26)27-11-19(24)21-13(2)10-18(23)20-14-5-3-4-6-15(14)21/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 369.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8563672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).