methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate

C23H22F2N4O3 — CID 169264234

IUPACmethyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H22F2N4O3/c1-32-22(31)16-5-2-7-17(13-16)27-21(30)18-14-15-6-3-10-26-19(15)28-20(18)29-11-4-8-23(24,25)9-12-29/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3,(H,27,30)
InChIKeyMRGUYNRLNVRPPP-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.29
Rot. Bonds4

About methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate

methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate (PubChem CID 169264234) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
PubChem CID169264234
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Namemethyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C23H22F2N4O3/c1-32-22(31)16-5-2-7-17(13-16)27-21(30)18-14-15-6-3-10-26-19(15)28-20(18)29-11-4-8-23(24,25)9-12-29/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3,(H,27,30)
InChIKeyMRGUYNRLNVRPPP-UHFFFAOYSA-N
XLogP4.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264411
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate (CID 169264234) is methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc3cccnc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate?
The InChIKey is MRGUYNRLNVRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-32-22(31)16-5-2-7-17(13-16)27-21(30)18-14-15-6-3-10-26-19(15)28-20(18)29-11-4-8-23(24,25)9-12-29/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3,(H,27,30).
What are the key properties of methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate?
methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate has a molecular weight of 440.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 169264234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).