5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid

C20H21F2N3O6 — CID 155258960

IUPAC5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid
SMILESCOc1c(C(=O)O)n(C2CNCCOC2)cc(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2N3O6/c1-30-18-16(20(28)29)25(13-8-23-4-5-31-10-13)9-14(17(18)26)19(27)24-7-11-2-3-12(21)6-15(11)22/h2-3,6,9,13,23H,4-5,7-8,10H2,1H3,(H,24,27)(H,28,29)
InChIKeyMFQMXRVQYVECNR-UHFFFAOYSA-N
MW437.40 g/mol
LogP0.92
Rot. Bonds6

About 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid

5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid (PubChem CID 155258960) has the molecular formula C20H21F2N3O6 and a molecular weight of 437.40 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid
PubChem CID155258960
Molecular FormulaC20H21F2N3O6
Molecular Weight437.40 g/mol
Exact Mass437.14
IUPAC Name5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid
SMILESCOc1c(C(=O)O)n(C2CNCCOC2)cc(C(=O)NCc2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H21F2N3O6/c1-30-18-16(20(28)29)25(13-8-23-4-5-31-10-13)9-14(17(18)26)19(27)24-7-11-2-3-12(21)6-15(11)22/h2-3,6,9,13,23H,4-5,7-8,10H2,1H3,(H,24,27)(H,28,29)
InChIKeyMFQMXRVQYVECNR-UHFFFAOYSA-N
XLogP0.92
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepin-6-yl)-4-oxopyridine-2-carboxylic acid
CID 175196806
tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate
CID 155259008
(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 144787740
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
(2S,7S)-11-methoxy-9,12-dioxo-8-propyl-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422130
(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422126
(7R,8R)-N-[(2,4-difluorophenyl)methyl]-1,7-dimethoxy-8-(methoxymethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471196
5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145777
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218
(6aR,11aR)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizin-9-ylium-3-carboxamide
CID 140841367

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid (CID 155258960) is 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid is COc1c(C(=O)O)n(C2CNCCOC2)cc(C(=O)NCc2ccc(F)cc2F)c1=O.
What is the InChIKey of 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid?
The InChIKey is MFQMXRVQYVECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O6/c1-30-18-16(20(28)29)25(13-8-23-4-5-31-10-13)9-14(17(18)26)19(27)24-7-11-2-3-12(21)6-15(11)22/h2-3,6,9,13,23H,4-5,7-8,10H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid?
5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid has a molecular weight of 437.40 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 155258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).