benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate

C31H27FN2O3 — CID 59778184

IUPACbenzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C31H27FN2O3/c1-31(33-30(36)37-21-23-10-6-3-7-11-23)19-26-18-25(24-12-15-27(32)16-13-24)14-17-28(26)34(29(31)35)20-22-8-4-2-5-9-22/h2-18H,19-21H2,1H3,(H,33,36)
InChIKeyHFTIBXYAIJMMTO-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.27
Rot. Bonds6

About benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate

benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate (PubChem CID 59778184) has the molecular formula C31H27FN2O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
PubChem CID59778184
Molecular FormulaC31H27FN2O3
Molecular Weight494.57 g/mol
Exact Mass494.20
IUPAC Namebenzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C31H27FN2O3/c1-31(33-30(36)37-21-23-10-6-3-7-11-23)19-26-18-25(24-12-15-27(32)16-13-24)14-17-28(26)34(29(31)35)20-22-8-4-2-5-9-22/h2-18H,19-21H2,1H3,(H,33,36)
InChIKeyHFTIBXYAIJMMTO-UHFFFAOYSA-N
XLogP6.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 53216887
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benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
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(4-fluorophenyl)methyl N-benzylcarbamate
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benzyl N-[(3R)-1-benzyl-2-oxo-3-(2-phenylethynyl)indol-3-yl]carbamate
CID 102359583
benzyl N-[(3R)-1-(3-aminopropyl)-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 23626669
benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
CID 122501534
ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 29021418
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
(3S)-N,1-dibenzyl-3-methyl-2-oxo-4H-quinoline-3-carboxamide
CID 101469872
benzyl N-(3,4,4,5,5-pentamethyl-2,6-dioxopiperidin-3-yl)carbamate
CID 58525708

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate (CID 59778184) is benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate is CC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate?
The InChIKey is HFTIBXYAIJMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3/c1-31(33-30(36)37-21-23-10-6-3-7-11-23)19-26-18-25(24-12-15-27(32)16-13-24)14-17-28(26)34(29(31)35)20-22-8-4-2-5-9-22/h2-18H,19-21H2,1H3,(H,33,36).
What are the key properties of benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate?
benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-benzyl-6-(4-fluorophenyl)-3-methyl-2-oxo-4H-quinolin-3-yl]carbamate is sourced from PubChem (CID 59778184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).