3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile

C18H13ClFN3O2 — CID 3033621

IUPAC3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
InChIKeyXAXMYHMKTCNRRZ-UHFFFAOYSA-N
MW357.77 g/mol
LogP2.90
Rot. Bonds3

About 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile

3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile (PubChem CID 3033621) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
PubChem CID3033621
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
InChIKeyXAXMYHMKTCNRRZ-UHFFFAOYSA-N
XLogP2.90
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Oxazepam
CID 4616
Lorazepam
CID 3958
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Prazepam
CID 4890
Temazepam
CID 5391
Desalkylflurazepam
CID 4540
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The IUPAC name of 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile (CID 3033621) is 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile.
What is the SMILES notation for 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The canonical SMILES for 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile is N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The InChIKey is XAXMYHMKTCNRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2.
What are the key properties of 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile has a molecular weight of 357.77 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile is sourced from PubChem (CID 3033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).