(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide

C19H18ClN3O — CID 757682

IUPAC(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)[C@@H](C)Cl)[C@@H]1c1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-12(20)19(24)23-18-17(14-8-4-3-5-9-14)13(2)21-15-10-6-7-11-16(15)22-18/h3-12,17H,1-2H3,(H,22,23,24)/t12-,17+/m1/s1
InChIKeyNQXIUQUINBVQDZ-PXAZEXFGSA-N
MW339.83 g/mol
LogP4.35
Rot. Bonds2

About (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide

(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide (PubChem CID 757682) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide
PubChem CID757682
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)[C@@H](C)Cl)[C@@H]1c1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-12(20)19(24)23-18-17(14-8-4-3-5-9-14)13(2)21-15-10-6-7-11-16(15)22-18/h3-12,17H,1-2H3,(H,22,23,24)/t12-,17+/m1/s1
InChIKeyNQXIUQUINBVQDZ-PXAZEXFGSA-N
XLogP4.35
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide?
The IUPAC name of (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide (CID 757682) is (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide.
What is the SMILES notation for (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide?
The canonical SMILES for (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide is CC1=Nc2ccccc2N=C(NC(=O)[C@@H](C)Cl)[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide?
The InChIKey is NQXIUQUINBVQDZ-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-12(20)19(24)23-18-17(14-8-4-3-5-9-14)13(2)21-15-10-6-7-11-16(15)22-18/h3-12,17H,1-2H3,(H,22,23,24)/t12-,17+/m1/s1.
What are the key properties of (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide?
(2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide has a molecular weight of 339.83 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-[(3R)-2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]propanamide is sourced from PubChem (CID 757682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).