1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde

C19H20F2N2O2 — CID 162254628

IUPAC1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde
SMILESCc1c(N2CC[C@H](C)C2)c(F)c(F)c2c(C=O)cc(=O)n(C3CC3)c12
InChIInChI=1S/C19H20F2N2O2/c1-10-5-6-22(8-10)19-11(2)18-15(16(20)17(19)21)12(9-24)7-14(25)23(18)13-3-4-13/h7,9-10,13H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyCJCMLKBFWCINBN-JTQLQIEISA-N
MW346.38 g/mol
LogP3.58
Rot. Bonds3

About 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde

1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde (PubChem CID 162254628) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde
PubChem CID162254628
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde
SMILESCc1c(N2CC[C@H](C)C2)c(F)c(F)c2c(C=O)cc(=O)n(C3CC3)c12
InChIInChI=1S/C19H20F2N2O2/c1-10-5-6-22(8-10)19-11(2)18-15(16(20)17(19)21)12(9-24)7-14(25)23(18)13-3-4-13/h7,9-10,13H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyCJCMLKBFWCINBN-JTQLQIEISA-N
XLogP3.58
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde?
The IUPAC name of 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde (CID 162254628) is 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde is Cc1c(N2CC[C@H](C)C2)c(F)c(F)c2c(C=O)cc(=O)n(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde?
The InChIKey is CJCMLKBFWCINBN-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-10-5-6-22(8-10)19-11(2)18-15(16(20)17(19)21)12(9-24)7-14(25)23(18)13-3-4-13/h7,9-10,13H,3-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde?
1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde has a molecular weight of 346.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5,6-difluoro-8-methyl-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinoline-4-carbaldehyde is sourced from PubChem (CID 162254628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).