(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H25BrN3O2+ — CID 2201639

IUPAC(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H24BrN3O2/c23-17-9-10-19-18(13-17)22(16-7-3-1-4-8-16)26(14-20(27)24-19)21(28)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2,(H,24,27)/p+1/t22-/m0/s1
InChIKeyFHZJDXDBFOGDKB-QFIPXVFZSA-O
MW443.37 g/mol
LogP2.39
Rot. Bonds3

About (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2201639) has the molecular formula C22H25BrN3O2+ and a molecular weight of 443.37 g/mol. Its IUPAC name is (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2201639
Molecular FormulaC22H25BrN3O2+
Molecular Weight443.37 g/mol
Exact Mass442.11
IUPAC Name(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C[NH+]2CCCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H24BrN3O2/c23-17-9-10-19-18(13-17)22(16-7-3-1-4-8-16)26(14-20(27)24-19)21(28)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2,(H,24,27)/p+1/t22-/m0/s1
InChIKeyFHZJDXDBFOGDKB-QFIPXVFZSA-O
XLogP2.39
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-5-phenyl-4-(2-piperidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2952465
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5R)-7-bromo-4-(4-bromobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1111440
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
7-bromo-5-phenyl-4-(2-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3390994
7-bromo-N-(3,4-dichlorophenyl)-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 4303596
(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5S)-7-bromo-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159785
(5R)-7-bromo-4-(3-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1373188
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358
(5R)-7-bromo-5-(4-fluorophenyl)-4-(2-naphthalen-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159812
7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2201639) is (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)C[NH+]2CCCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FHZJDXDBFOGDKB-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H24BrN3O2/c23-17-9-10-19-18(13-17)22(16-7-3-1-4-8-16)26(14-20(27)24-19)21(28)15-25-11-5-2-6-12-25/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2,(H,24,27)/p+1/t22-/m0/s1.
What are the key properties of (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 443.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-5-phenyl-4-(2-piperidin-1-ium-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2201639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).