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

C26H21F2N3O5S — CID 170545164

IUPACN-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(-c3ccccc3OC(F)F)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C26H21F2N3O5S/c27-26(28)36-23-4-2-1-3-20(23)21-8-7-17-13-29-19(12-22(17)31-21)14-30-25(32)16-5-6-18-15-35-9-10-37(33,34)24(18)11-16/h1-8,11-13,26H,9-10,14-15H2,(H,30,32)
InChIKeyLHAYPDGEZKQHAY-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.13
Rot. Bonds6

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

N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545164) has the molecular formula C26H21F2N3O5S and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170545164
Molecular FormulaC26H21F2N3O5S
Molecular Weight525.53 g/mol
Exact Mass525.12
IUPAC NameN-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(-c3ccccc3OC(F)F)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C26H21F2N3O5S/c27-26(28)36-23-4-2-1-3-20(23)21-8-7-17-13-29-19(12-22(17)31-21)14-30-25(32)16-5-6-18-15-35-9-10-37(33,34)24(18)11-16/h1-8,11-13,26H,9-10,14-15H2,(H,30,32)
InChIKeyLHAYPDGEZKQHAY-UHFFFAOYSA-N
XLogP4.13
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[2-[2-(difluoromethoxy)phenyl]-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-(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-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691
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-(1,6-dimethyl-2-oxo-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544999
N-[[2-[5-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544509
N-[[2-(5-cyclopropyloxy-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544845
N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544761
N-[[2-[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545210
N-[[2-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544579
N-[[2-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544710
N-[[2-[6-[[(2S)-2-methoxypropyl]-methylamino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544777
N-[[2-[6-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545068

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545164) is N-[[2-[2-(difluoromethoxy)phenyl]-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-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(-c3ccccc3OC(F)F)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2.
What is the InChIKey of N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is LHAYPDGEZKQHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O5S/c27-26(28)36-23-4-2-1-3-20(23)21-8-7-17-13-29-19(12-22(17)31-21)14-30-25(32)16-5-6-18-15-35-9-10-37(33,34)24(18)11-16/h1-8,11-13,26H,9-10,14-15H2,(H,30,32).
What are the key properties of N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).