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

C30H27F2N3O3 — CID 122600574

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one
SMILESCc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1
InChIInChI=1S/C30H27F2N3O3/c1-20-10-12-26-23(14-20)11-13-27(33-26)29(37)34-18-24(15-21-6-3-2-4-7-21)35(28(36)19-34)17-22-8-5-9-25(16-22)38-30(31)32/h2-14,16,24,30H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyFLBXEJFVMCVDAV-DEOSSOPVSA-N
MW515.56 g/mol
LogP5.24
Rot. Bonds7

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

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one (PubChem CID 122600574) has the molecular formula C30H27F2N3O3 and a molecular weight of 515.56 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one
PubChem CID122600574
Molecular FormulaC30H27F2N3O3
Molecular Weight515.56 g/mol
Exact Mass515.20
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one
SMILESCc1ccc2nc(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)ccc2c1
InChIInChI=1S/C30H27F2N3O3/c1-20-10-12-26-23(14-20)11-13-27(33-26)29(37)34-18-24(15-21-6-3-2-4-7-21)35(28(36)19-34)17-22-8-5-9-25(16-22)38-30(31)32/h2-14,16,24,30H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyFLBXEJFVMCVDAV-DEOSSOPVSA-N
XLogP5.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one (CID 122600574) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one is Cc1ccc2nc(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-methylquinoline-2-carbonyl)piperazin-2-one?
The InChIKey is FLBXEJFVMCVDAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27F2N3O3/c1-20-10-12-26-23(14-20)11-13-27(33-26)29(37)34-18-24(15-21-6-3-2-4-7-21)35(28(36)19-34)17-22-8-5-9-25(16-22)38-30(31)32/h2-14,16,24,30H,15,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one has a molecular weight of 515.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).