7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one

C20H18ClFN2O — CID 23332681

IUPAC7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCC1CC1
InChIInChI=1S/C20H18ClFN2O/c21-15-8-9-17-16(12-15)18(14-4-2-1-3-5-14)23-19(22)20(25)24(17)11-10-13-6-7-13/h1-5,8-9,12-13,19H,6-7,10-11H2
InChIKeyQGCHWSZVHHYTCB-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.62
Rot. Bonds4

About 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332681) has the molecular formula C20H18ClFN2O and a molecular weight of 356.83 g/mol. Its IUPAC name is 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID23332681
Molecular FormulaC20H18ClFN2O
Molecular Weight356.83 g/mol
Exact Mass356.11
IUPAC Name7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCC1CC1
InChIInChI=1S/C20H18ClFN2O/c21-15-8-9-17-16(12-15)18(14-4-2-1-3-5-14)23-19(22)20(25)24(17)11-10-13-6-7-13/h1-5,8-9,12-13,19H,6-7,10-11H2
InChIKeyQGCHWSZVHHYTCB-UHFFFAOYSA-N
XLogP4.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 23332681) is 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCC1CC1.
What is the InChIKey of 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QGCHWSZVHHYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O/c21-15-8-9-17-16(12-15)18(14-4-2-1-3-5-14)23-19(22)20(25)24(17)11-10-13-6-7-13/h1-5,8-9,12-13,19H,6-7,10-11H2.
What are the key properties of 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 356.83 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).