methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate

C19H14FN3O5 — CID 11069002

IUPACmethyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cc(F)ccc2n1NC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H14FN3O5/c1-28-18(26)15-10-16(24)13-9-12(20)7-8-14(13)23(15)22-19(27)21-17(25)11-5-3-2-4-6-11/h2-10H,1H3,(H2,21,22,25,27)
InChIKeyJHTRJRDJXRAWNK-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.02
Rot. Bonds3

About methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate

methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate (PubChem CID 11069002) has the molecular formula C19H14FN3O5 and a molecular weight of 383.34 g/mol. Its IUPAC name is methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate
PubChem CID11069002
Molecular FormulaC19H14FN3O5
Molecular Weight383.34 g/mol
Exact Mass383.09
IUPAC Namemethyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cc(F)ccc2n1NC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H14FN3O5/c1-28-18(26)15-10-16(24)13-9-12(20)7-8-14(13)23(15)22-19(27)21-17(25)11-5-3-2-4-6-11/h2-10H,1H3,(H2,21,22,25,27)
InChIKeyJHTRJRDJXRAWNK-UHFFFAOYSA-N
XLogP2.02
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-fluoro-4-oxoquinoline-2-carboxylate
CID 141116592
(6-fluoro-1-methyl-4-oxoquinolin-3-yl) benzoate
CID 54218716
methyl 3-fluorobenzoate
CID 521184
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
methyl 3-benzamido-3-oxopropanoate
CID 11345054
CID 170307924
CID 170307924
methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
CID 154711170
methyl 6-chloro-1-(3-methoxypropyl)-4-oxoquinoline-2-carboxylate
CID 75524036
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
1-(2,3-dihydroxypropyl)-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82249185
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate (CID 11069002) is methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate is COC(=O)c1cc(=O)c2cc(F)ccc2n1NC(=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate?
The InChIKey is JHTRJRDJXRAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5/c1-28-18(26)15-10-16(24)13-9-12(20)7-8-14(13)23(15)22-19(27)21-17(25)11-5-3-2-4-6-11/h2-10H,1H3,(H2,21,22,25,27).
What are the key properties of methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate?
methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate has a molecular weight of 383.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzoylcarbamoylamino)-6-fluoro-4-oxoquinoline-2-carboxylate is sourced from PubChem (CID 11069002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).