2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one

C29H32ClN3O — CID 175655307

IUPAC2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one
SMILESO=C1NCCCc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C29H32ClN3O/c30-25-13-6-8-22(20-25)21-32-18-15-26(16-19-32)33-28(24-10-2-1-3-11-24)27-14-5-4-9-23(27)12-7-17-31-29(33)34/h1-6,8-11,13-14,20,26,28H,7,12,15-19,21H2,(H,31,34)
InChIKeyCSYMEXPYXAHBFG-UHFFFAOYSA-N
MW474.05 g/mol
LogP6.05
Rot. Bonds4

About 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one

2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one (PubChem CID 175655307) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one
PubChem CID175655307
Molecular FormulaC29H32ClN3O
Molecular Weight474.05 g/mol
Exact Mass473.22
IUPAC Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one
SMILESO=C1NCCCc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C29H32ClN3O/c30-25-13-6-8-22(20-25)21-32-18-15-26(16-19-32)33-28(24-10-2-1-3-11-24)27-14-5-4-9-23(27)12-7-17-31-29(33)34/h1-6,8-11,13-14,20,26,28H,7,12,15-19,21H2,(H,31,34)
InChIKeyCSYMEXPYXAHBFG-UHFFFAOYSA-N
XLogP6.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one (CID 175655307) is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one is O=C1NCCCc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one?
The InChIKey is CSYMEXPYXAHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O/c30-25-13-6-8-22(20-25)21-32-18-15-26(16-19-32)33-28(24-10-2-1-3-11-24)27-14-5-4-9-23(27)12-7-17-31-29(33)34/h1-6,8-11,13-14,20,26,28H,7,12,15-19,21H2,(H,31,34).
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one?
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one has a molecular weight of 474.05 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-4,5,6,7-tetrahydro-1H-2,4-benzodiazonin-3-one is sourced from PubChem (CID 175655307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).