8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene

C31H29ClN2O2 — CID 143199565

IUPAC8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene
SMILESCC1/N=C(/c2ccc(O)cc2)c2cc(Cl)ccc2NCC1=O.Cc1cccc(-c2ccccc2C)c1
InChIInChI=1S/C17H15ClN2O2.C14H14/c1-10-16(22)9-19-15-7-4-12(18)8-14(15)17(20-10)11-2-5-13(21)6-3-11;1-11-6-5-8-13(10-11)14-9-4-3-7-12(14)2/h2-8,10,19,21H,9H2,1H3;3-10H,1-2H3/b20-17-;
InChIKeyNXNBXSGVCVUPFG-BZHDPTRRSA-N
MW497.04 g/mol
LogP7.24
Rot. Bonds2

About 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene

8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene (PubChem CID 143199565) has the molecular formula C31H29ClN2O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene.

Molecular Properties

Compound Name8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene
PubChem CID143199565
Molecular FormulaC31H29ClN2O2
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene
SMILESCC1/N=C(/c2ccc(O)cc2)c2cc(Cl)ccc2NCC1=O.Cc1cccc(-c2ccccc2C)c1
InChIInChI=1S/C17H15ClN2O2.C14H14/c1-10-16(22)9-19-15-7-4-12(18)8-14(15)17(20-10)11-2-5-13(21)6-3-11;1-11-6-5-8-13(10-11)14-9-4-3-7-12(14)2/h2-8,10,19,21H,9H2,1H3;3-10H,1-2H3/b20-17-;
InChIKeyNXNBXSGVCVUPFG-BZHDPTRRSA-N
XLogP7.24
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene?
The IUPAC name of 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene (CID 143199565) is 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene.
What is the SMILES notation for 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene?
The canonical SMILES for 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene is CC1/N=C(/c2ccc(O)cc2)c2cc(Cl)ccc2NCC1=O.Cc1cccc(-c2ccccc2C)c1.
What is the InChIKey of 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene?
The InChIKey is NXNBXSGVCVUPFG-BZHDPTRRSA-N. The full InChI is InChI=1S/C17H15ClN2O2.C14H14/c1-10-16(22)9-19-15-7-4-12(18)8-14(15)17(20-10)11-2-5-13(21)6-3-11;1-11-6-5-8-13(10-11)14-9-4-3-7-12(14)2/h2-8,10,19,21H,9H2,1H3;3-10H,1-2H3/b20-17-;.
What are the key properties of 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene?
8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene has a molecular weight of 497.04 g/mol, XLogP of 7.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-hydroxyphenyl)-4-methyl-2,4-dihydro-1H-1,5-benzodiazocin-3-one;1-methyl-2-(3-methylphenyl)benzene is sourced from PubChem (CID 143199565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).