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

C17H17ClN2O — CID 126642033

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-20-11-14(10-12-6-8-13(18)9-7-12)19-17(21)15-4-2-3-5-16(15)20/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyVKJKZJAOCNLWDI-AWEZNQCLSA-N
MW300.79 g/mol
LogP3.13
Rot. Bonds2

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

(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 126642033) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID126642033
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-20-11-14(10-12-6-8-13(18)9-7-12)19-17(21)15-4-2-3-5-16(15)20/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyVKJKZJAOCNLWDI-AWEZNQCLSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 126642033) is (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is CN1C[C@H](Cc2ccc(Cl)cc2)NC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is VKJKZJAOCNLWDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-20-11-14(10-12-6-8-13(18)9-7-12)19-17(21)15-4-2-3-5-16(15)20/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
(3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 300.79 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 126642033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).