N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C29H27FN4O5S — CID 170545156

IUPACN-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(F)c2c1CCCN2c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)cc2n1
InChIInChI=1S/C29H27FN4O5S/c1-38-25-8-7-23(30)28-22(25)3-2-10-34(28)27-9-6-19-15-31-21(14-24(19)33-27)16-32-29(35)18-4-5-20-17-39-11-12-40(36,37)26(20)13-18/h4-9,13-15H,2-3,10-12,16-17H2,1H3,(H,32,35)
InChIKeyFSVAFHMLVNDUPO-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.10
Rot. Bonds5

About N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545156) has the molecular formula C29H27FN4O5S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170545156
Molecular FormulaC29H27FN4O5S
Molecular Weight562.62 g/mol
Exact Mass562.17
IUPAC NameN-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(F)c2c1CCCN2c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)cc2n1
InChIInChI=1S/C29H27FN4O5S/c1-38-25-8-7-23(30)28-22(25)3-2-10-34(28)27-9-6-19-15-31-21(14-24(19)33-27)16-32-29(35)18-4-5-20-17-39-11-12-40(36,37)26(20)13-18/h4-9,13-15H,2-3,10-12,16-17H2,1H3,(H,32,35)
InChIKeyFSVAFHMLVNDUPO-UHFFFAOYSA-N
XLogP4.10
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Related Compounds

N-[[2-(6-fluoro-5-methoxy-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544875
N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544538
N-[[2-(5-methyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544707
N-[[2-[7-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545029
N-[[2-[5-(difluoromethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545046
N-[[2-(5-chloro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545145
N-[[2-(6-cyclopropyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544586
N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544774
N-[[2-(4,4-dimethyl-2,3-dihydro-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544821
N-[[2-[7-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544705
N-[[2-(7-cyclobutyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545048
N-[[2-[6-(1-methylcyclopropyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544953

Frequently Asked Questions

What is the IUPAC name of N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545156) is N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1ccc(F)c2c1CCCN2c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)cc2n1.
What is the InChIKey of N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is FSVAFHMLVNDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5S/c1-38-25-8-7-23(30)28-22(25)3-2-10-34(28)27-9-6-19-15-31-21(14-24(19)33-27)16-32-29(35)18-4-5-20-17-39-11-12-40(36,37)26(20)13-18/h4-9,13-15H,2-3,10-12,16-17H2,1H3,(H,32,35).
What are the key properties of N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(8-fluoro-5-methoxy-3,4-dihydro-2H-quinolin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).