7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one

C15H11BrFN3O — CID 23332578

IUPAC7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C15H11BrFN3O/c1-20-12-3-2-10(16)8-11(12)13(19-14(17)15(20)21)9-4-6-18-7-5-9/h2-8,14H,1H3
InChIKeySRXWVYAETVIWML-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.95
Rot. Bonds1

About 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one

7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332578) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID23332578
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccncc2)c2cc(Br)ccc21
InChIInChI=1S/C15H11BrFN3O/c1-20-12-3-2-10(16)8-11(12)13(19-14(17)15(20)21)9-4-6-18-7-5-9/h2-8,14H,1H3
InChIKeySRXWVYAETVIWML-UHFFFAOYSA-N
XLogP2.95
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.95
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-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one (CID 23332578) is 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(F)N=C(c2ccncc2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is SRXWVYAETVIWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-20-12-3-2-10(16)8-11(12)13(19-14(17)15(20)21)9-4-6-18-7-5-9/h2-8,14H,1H3.
What are the key properties of 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one?
7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 348.18 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-fluoro-1-methyl-5-pyridin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).