7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide

C20H23BrClN3O2 — CID 24834913

IUPAC7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
SMILESBr.O.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20ClN3O.BrH.H2O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16;;/h1-7,12,16,22H,8-11,13H2;1H;1H2
InChIKeyRGKJCLGEFAZZFQ-UHFFFAOYSA-N
MW452.78 g/mol
LogP3.03
Rot. Bonds2

About 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide

7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide (PubChem CID 24834913) has the molecular formula C20H23BrClN3O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide.

Molecular Properties

Compound Name7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
PubChem CID24834913
Molecular FormulaC20H23BrClN3O2
Molecular Weight452.78 g/mol
Exact Mass451.07
IUPAC Name7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
SMILESBr.O.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20ClN3O.BrH.H2O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16;;/h1-7,12,16,22H,8-11,13H2;1H;1H2
InChIKeyRGKJCLGEFAZZFQ-UHFFFAOYSA-N
XLogP3.03
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide with MolForge

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Related Compounds

7-chloro-5-(2-chlorophenyl)-1-pyrrolidin-3-yl-3H-1,4-benzodiazepin-2-one
CID 13336292
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CID 174861509
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
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CID 50852055
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
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CID 4053468
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide?
The IUPAC name of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide (CID 24834913) is 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide.
What is the SMILES notation for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide?
The canonical SMILES for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide is Br.O.O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C1CCNCC1.
What is the InChIKey of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide?
The InChIKey is RGKJCLGEFAZZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.BrH.H2O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16;;/h1-7,12,16,22H,8-11,13H2;1H;1H2.
What are the key properties of 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide?
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide has a molecular weight of 452.78 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide is sourced from PubChem (CID 24834913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).