[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C27H19F2N3O4 — CID 67426060

IUPAC[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc2F)c2c(F)cccc2c1=O
InChIInChI=1S/C27H19F2N3O4/c28-22-8-4-7-21-25(22)31(16-24(26(21)33)36-27(34)35)14-19-10-9-18(11-23(19)29)20-12-30-32(15-20)13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,34,35)
InChIKeyCPXZNHWFVRSQBN-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.30
Rot. Bonds6

About [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67426060) has the molecular formula C27H19F2N3O4 and a molecular weight of 487.46 g/mol. Its IUPAC name is [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67426060
Molecular FormulaC27H19F2N3O4
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc2F)c2c(F)cccc2c1=O
InChIInChI=1S/C27H19F2N3O4/c28-22-8-4-7-21-25(22)31(16-24(26(21)33)36-27(34)35)14-19-10-9-18(11-23(19)29)20-12-30-32(15-20)13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,34,35)
InChIKeyCPXZNHWFVRSQBN-UHFFFAOYSA-N
XLogP5.30
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[8-fluoro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
CID 68559621
2-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]phenyl]acetic acid
CID 166637739
2-[2-fluoro-4-[1-(2-phenylethyl)pyrazol-4-yl]phenyl]acetic acid
CID 170835887
[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate
CID 23212354
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68559432
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
2-[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]acetic acid
CID 166241060
[3-fluoro-4-[(4-phenylpyrazol-1-yl)methyl]phenyl]methanamine
CID 62770083
5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967064

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67426060) is [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc2F)c2c(F)cccc2c1=O.
What is the InChIKey of [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is CPXZNHWFVRSQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O4/c28-22-8-4-7-21-25(22)31(16-24(26(21)33)36-27(34)35)14-19-10-9-18(11-23(19)29)20-12-30-32(15-20)13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,34,35).
What are the key properties of [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 487.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(1-benzylpyrazol-4-yl)-2-fluorophenyl]methyl]-8-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).