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

C29H28FN5O5S — CID 170545068

IUPACN-[[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
SMILESCO[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)C[C@@H]1F
InChIInChI=1S/C29H28FN5O5S/c1-39-26-16-35(15-22(26)30)28-4-2-3-23(34-28)24-8-7-19-13-31-21(12-25(19)33-24)14-32-29(36)18-5-6-20-17-40-9-10-41(37,38)27(20)11-18/h2-8,11-13,22,26H,9-10,14-17H2,1H3,(H,32,36)/t22-,26+/m0/s1
InChIKeyIJXJMUNCHCKOPS-BKMJKUGQSA-N
MW577.64 g/mol
LogP3.10
Rot. Bonds6

About 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

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 (PubChem CID 170545068) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID170545068
Molecular FormulaC29H28FN5O5S
Molecular Weight577.64 g/mol
Exact Mass577.18
IUPAC NameN-[[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
SMILESCO[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)C[C@@H]1F
InChIInChI=1S/C29H28FN5O5S/c1-39-26-16-35(15-22(26)30)28-4-2-3-23(34-28)24-8-7-19-13-31-21(12-25(19)33-24)14-32-29(36)18-5-6-20-17-40-9-10-41(37,38)27(20)11-18/h2-8,11-13,22,26H,9-10,14-17H2,1H3,(H,32,36)/t22-,26+/m0/s1
InChIKeyIJXJMUNCHCKOPS-BKMJKUGQSA-N
XLogP3.10
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-methylpyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544825
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
(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170545008
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
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide
CID 170337793
N-[[2-[6-[methyl-[(1R)-1-(oxetan-3-yl)ethyl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544849
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-(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-[(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-(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-(7,8-dimethyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)n2)C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is IJXJMUNCHCKOPS-BKMJKUGQSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-39-26-16-35(15-22(26)30)28-4-2-3-23(34-28)24-8-7-19-13-31-21(12-25(19)33-24)14-32-29(36)18-5-6-20-17-40-9-10-41(37,38)27(20)11-18/h2-8,11-13,22,26H,9-10,14-17H2,1H3,(H,32,36)/t22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.64 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170545068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).