3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one

C18H17ClN2O — CID 162207315

IUPAC3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
SMILESCCCN1C(=O)C(Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17ClN2O/c1-2-12-21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3
InChIKeyOXJNIQQKXYMIFT-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.85
Rot. Bonds3

About 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one

3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one (PubChem CID 162207315) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
PubChem CID162207315
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
SMILESCCCN1C(=O)C(Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17ClN2O/c1-2-12-21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3
InChIKeyOXJNIQQKXYMIFT-UHFFFAOYSA-N
XLogP3.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane
CID 160733178
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
3-azido-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 45358547
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101375787
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
CID 14208310

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one (CID 162207315) is 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one is CCCN1C(=O)C(Cl)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OXJNIQQKXYMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-12-21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3.
What are the key properties of 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one?
3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 312.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 162207315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).