4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H14ClFN2O3 — CID 135768198

IUPAC4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(O)c(Cl)c2O)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C21H14ClFN2O3/c22-20-18(26)8-6-14(21(20)28)16-10-19(27)25-17-9-12(3-7-15(17)24-16)11-1-4-13(23)5-2-11/h1-9,26,28H,10H2,(H,25,27)
InChIKeyMAQJRBPNFWOMOF-UHFFFAOYSA-N
MW396.81 g/mol
LogP5.02
Rot. Bonds2

About 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 135768198) has the molecular formula C21H14ClFN2O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID135768198
Molecular FormulaC21H14ClFN2O3
Molecular Weight396.81 g/mol
Exact Mass396.07
IUPAC Name4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(O)c(Cl)c2O)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIInChI=1S/C21H14ClFN2O3/c22-20-18(26)8-6-14(21(20)28)16-10-19(27)25-17-9-12(3-7-15(17)24-16)11-1-4-13(23)5-2-11/h1-9,26,28H,10H2,(H,25,27)
InChIKeyMAQJRBPNFWOMOF-UHFFFAOYSA-N
XLogP5.02
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide
CID 87937419
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118577234
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
4-(2-hydroxyphenyl)-8-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 135453908
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317433
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22224886
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 3741669
2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
CID 91410445
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
4-chloro-2-[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]phenol
CID 135420325

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 135768198) is 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccc(O)c(Cl)c2O)=Nc2ccc(-c3ccc(F)cc3)cc2N1.
What is the InChIKey of 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is MAQJRBPNFWOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3/c22-20-18(26)8-6-14(21(20)28)16-10-19(27)25-17-9-12(3-7-15(17)24-16)11-1-4-13(23)5-2-11/h1-9,26,28H,10H2,(H,25,27).
What are the key properties of 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 396.81 g/mol, XLogP of 5.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 135768198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).