(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one

C17H15ClFN3O — CID 54545945

IUPAC(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ccccc2F)c2c(ccc(N)c2Cl)N(C)C1=O
InChIInChI=1S/C17H15ClFN3O/c1-9-17(23)22(2)13-8-7-12(20)15(18)14(13)16(21-9)10-5-3-4-6-11(10)19/h3-9H,20H2,1-2H3/t9-/m0/s1
InChIKeyZGNJPXQHSLCZMT-VIFPVBQESA-N
MW331.78 g/mol
LogP3.26
Rot. Bonds1

About (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one

(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one (PubChem CID 54545945) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
PubChem CID54545945
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ccccc2F)c2c(ccc(N)c2Cl)N(C)C1=O
InChIInChI=1S/C17H15ClFN3O/c1-9-17(23)22(2)13-8-7-12(20)15(18)14(13)16(21-9)10-5-3-4-6-11(10)19/h3-9H,20H2,1-2H3/t9-/m0/s1
InChIKeyZGNJPXQHSLCZMT-VIFPVBQESA-N
XLogP3.26
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one (CID 54545945) is (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one is C[C@@H]1N=C(c2ccccc2F)c2c(ccc(N)c2Cl)N(C)C1=O.
What is the InChIKey of (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is ZGNJPXQHSLCZMT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-9-17(23)22(2)13-8-7-12(20)15(18)14(13)16(21-9)10-5-3-4-6-11(10)19/h3-9H,20H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one?
(3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 331.78 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-6-chloro-5-(2-fluorophenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54545945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).