8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one

C28H27Cl2N3O2 — CID 161429596

IUPAC8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccc(Cl)cc2C(c2ccc(N3CCC(CO)CC3)nc2)=NC1Cc1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c29-22-7-5-19-14-26(35)25(13-20-3-1-2-4-24(20)30)32-28(23(19)15-22)21-6-8-27(31-16-21)33-11-9-18(17-34)10-12-33/h1-8,15-16,18,25,34H,9-14,17H2
InChIKeyVXVHKLDRXDOJAN-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.17
Rot. Bonds5

About 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one

8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 161429596) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
PubChem CID161429596
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccc(Cl)cc2C(c2ccc(N3CCC(CO)CC3)nc2)=NC1Cc1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c29-22-7-5-19-14-26(35)25(13-20-3-1-2-4-24(20)30)32-28(23(19)15-22)21-6-8-27(31-16-21)33-11-9-18(17-34)10-12-33/h1-8,15-16,18,25,34H,9-14,17H2
InChIKeyVXVHKLDRXDOJAN-UHFFFAOYSA-N
XLogP5.17
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one (CID 161429596) is 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccc(Cl)cc2C(c2ccc(N3CCC(CO)CC3)nc2)=NC1Cc1ccccc1Cl.
What is the InChIKey of 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is VXVHKLDRXDOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c29-22-7-5-19-14-26(35)25(13-20-3-1-2-4-24(20)30)32-28(23(19)15-22)21-6-8-27(31-16-21)33-11-9-18(17-34)10-12-33/h1-8,15-16,18,25,34H,9-14,17H2.
What are the key properties of 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one?
8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 508.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(2-chlorophenyl)methyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 161429596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).