(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one

C30H27F2N3O4 — CID 122600799

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1
InChIInChI=1S/C30H27F2N3O4/c1-38-24-11-13-26-22(16-24)10-12-27(33-26)29(37)34-18-23(14-20-6-3-2-4-7-20)35(28(36)19-34)17-21-8-5-9-25(15-21)39-30(31)32/h2-13,15-16,23,30H,14,17-19H2,1H3/t23-/m0/s1
InChIKeyKYKJWQNBXMWLDQ-QHCPKHFHSA-N
MW531.56 g/mol
LogP4.94
Rot. Bonds8

About (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one (PubChem CID 122600799) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
PubChem CID122600799
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1
InChIInChI=1S/C30H27F2N3O4/c1-38-24-11-13-26-22(16-24)10-12-27(33-26)29(37)34-18-23(14-20-6-3-2-4-7-20)35(28(36)19-34)17-21-8-5-9-25(15-21)39-30(31)32/h2-13,15-16,23,30H,14,17-19H2,1H3/t23-/m0/s1
InChIKeyKYKJWQNBXMWLDQ-QHCPKHFHSA-N
XLogP4.94
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one (CID 122600799) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one is COc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
The InChIKey is KYKJWQNBXMWLDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-38-24-11-13-26-22(16-24)10-12-27(33-26)29(37)34-18-23(14-20-6-3-2-4-7-20)35(28(36)19-34)17-21-8-5-9-25(15-21)39-30(31)32/h2-13,15-16,23,30H,14,17-19H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one has a molecular weight of 531.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methoxyquinoline-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).