7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one

C19H15BrClFN2O — CID 23332565

IUPAC7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC1CC1
InChIInChI=1S/C19H15BrClFN2O/c20-12-7-8-16-14(9-12)17(13-3-1-2-4-15(13)21)23-18(22)19(25)24(16)10-11-5-6-11/h1-4,7-9,11,18H,5-6,10H2
InChIKeyLPTZMDGZJQWKAX-UHFFFAOYSA-N
MW421.70 g/mol
LogP4.99
Rot. Bonds3

About 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one

7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one (PubChem CID 23332565) has the molecular formula C19H15BrClFN2O and a molecular weight of 421.70 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one
PubChem CID23332565
Molecular FormulaC19H15BrClFN2O
Molecular Weight421.70 g/mol
Exact Mass420.00
IUPAC Name7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC1CC1
InChIInChI=1S/C19H15BrClFN2O/c20-12-7-8-16-14(9-12)17(13-3-1-2-4-15(13)21)23-18(22)19(25)24(16)10-11-5-6-11/h1-4,7-9,11,18H,5-6,10H2
InChIKeyLPTZMDGZJQWKAX-UHFFFAOYSA-N
XLogP4.99
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.70
LogP ≤ 54.99
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-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one (CID 23332565) is 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC1CC1.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one?
The InChIKey is LPTZMDGZJQWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClFN2O/c20-12-7-8-16-14(9-12)17(13-3-1-2-4-15(13)21)23-18(22)19(25)24(16)10-11-5-6-11/h1-4,7-9,11,18H,5-6,10H2.
What are the key properties of 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one has a molecular weight of 421.70 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-1-(cyclopropylmethyl)-3-fluoro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).