7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride

C22H25Cl2FN4O — CID 13988

IUPAC7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
SMILESCl.O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCNCC1
InChIInChI=1S/C22H24ClFN4O.ClH/c23-16-6-7-20-18(14-16)22(17-4-1-2-5-19(17)24)26-15-21(29)28(20)11-3-10-27-12-8-25-9-13-27;/h1-2,4-7,14,25H,3,8-13,15H2;1H
InChIKeyBLCXTJIOJVGBHB-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.38
Rot. Bonds5

About 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride

7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride (PubChem CID 13988) has the molecular formula C22H25Cl2FN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
PubChem CID13988
Molecular FormulaC22H25Cl2FN4O
Molecular Weight451.37 g/mol
Exact Mass450.14
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
SMILESCl.O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCNCC1
InChIInChI=1S/C22H24ClFN4O.ClH/c23-16-6-7-20-18(14-16)22(17-4-1-2-5-19(17)24)26-15-21(29)28(20)11-3-10-27-12-8-25-9-13-27;/h1-2,4-7,14,25H,3,8-13,15H2;1H
InChIKeyBLCXTJIOJVGBHB-UHFFFAOYSA-N
XLogP3.38
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride with MolForge

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Related Compounds

7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 161129268
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
CID 146250156
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride (CID 13988) is 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride is Cl.O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCNCC1.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The InChIKey is BLCXTJIOJVGBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O.ClH/c23-16-6-7-20-18(14-16)22(17-4-1-2-5-19(17)24)26-15-21(29)28(20)11-3-10-27-12-8-25-9-13-27;/h1-2,4-7,14,25H,3,8-13,15H2;1H.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride has a molecular weight of 451.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 13988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).