7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

C18H15ClFN3O — CID 23332615

IUPAC7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccn2)c2cc(Cl)ccc2N1CC1CC1
InChIInChI=1S/C18H15ClFN3O/c19-12-6-7-15-13(9-12)16(14-3-1-2-8-21-14)22-17(20)18(24)23(15)10-11-4-5-11/h1-3,6-9,11,17H,4-5,10H2
InChIKeyNXRLPTRIYOYAGU-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.62
Rot. Bonds3

About 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332615) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID23332615
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccn2)c2cc(Cl)ccc2N1CC1CC1
InChIInChI=1S/C18H15ClFN3O/c19-12-6-7-15-13(9-12)16(14-3-1-2-8-21-14)22-17(20)18(24)23(15)10-11-4-5-11/h1-3,6-9,11,17H,4-5,10H2
InChIKeyNXRLPTRIYOYAGU-UHFFFAOYSA-N
XLogP3.62
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (CID 23332615) is 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccn2)c2cc(Cl)ccc2N1CC1CC1.
What is the InChIKey of 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is NXRLPTRIYOYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c19-12-6-7-15-13(9-12)16(14-3-1-2-8-21-14)22-17(20)18(24)23(15)10-11-4-5-11/h1-3,6-9,11,17H,4-5,10H2.
What are the key properties of 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 343.79 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(cyclopropylmethyl)-3-fluoro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).