(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C29H24F4N4O5S — CID 170333888

IUPAC(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(-c3ccc(C(F)F)nc3OCC3CC3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C29H24F4N4O5S/c30-20-9-17(10-24-26(20)41-8-7-25(31)43(24,39)40)28(38)35-13-18-11-23-16(12-34-18)3-5-21(36-23)19-4-6-22(27(32)33)37-29(19)42-14-15-1-2-15/h3-6,9-12,15,25,27H,1-2,7-8,13-14H2,(H,35,38)/t25-/m1/s1
InChIKeyDPPJWGSYQCDBTG-RUZDIDTESA-N
MW616.59 g/mol
LogP5.34
Rot. Bonds8

About (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170333888) has the molecular formula C29H24F4N4O5S and a molecular weight of 616.59 g/mol. Its IUPAC name is (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170333888
Molecular FormulaC29H24F4N4O5S
Molecular Weight616.59 g/mol
Exact Mass616.14
IUPAC Name(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(-c3ccc(C(F)F)nc3OCC3CC3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C29H24F4N4O5S/c30-20-9-17(10-24-26(20)41-8-7-25(31)43(24,39)40)28(38)35-13-18-11-23-16(12-34-18)3-5-21(36-23)19-4-6-22(27(32)33)37-29(19)42-14-15-1-2-15/h3-6,9-12,15,25,27H,1-2,7-8,13-14H2,(H,35,38)/t25-/m1/s1
InChIKeyDPPJWGSYQCDBTG-RUZDIDTESA-N
XLogP5.34
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

(4R)-N-[[2-(6-ethyl-2-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582277
(4R)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390461
(2R)-2,7-difluoro-N-[[2-[2-methoxy-6-(1,1,2-trifluoropropan-2-yl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
CID 170390535
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
CID 170388033
(4R)-N-[[2-[6-(difluoromethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389872
(4R)-4,9-difluoro-N-[[2-[7-[(1S)-1-fluoroethyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389673
(2R)-2,6-difluoro-N-[[2-(4-fluoro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170582288
(4R)-N-[[2-[7-(1-bicyclo[1.1.1]pentanyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389049
(4R)-4,9-difluoro-N-[[2-[6-[(1R,2R)-2-methylcyclopropyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170391716
(4R)-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170388589
(4R)-4,9-difluoro-5,5-dioxo-N-[[2-(7-prop-1-ynyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 176652107
(2R)-6-chloro-N-[[2-[2-(difluoromethyl)-4-ethoxypyrimidin-5-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391708

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170333888) is (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(-c3ccc(C(F)F)nc3OCC3CC3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2.
What is the InChIKey of (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is DPPJWGSYQCDBTG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24F4N4O5S/c30-20-9-17(10-24-26(20)41-8-7-25(31)43(24,39)40)28(38)35-13-18-11-23-16(12-34-18)3-5-21(36-23)19-4-6-22(27(32)33)37-29(19)42-14-15-1-2-15/h3-6,9-12,15,25,27H,1-2,7-8,13-14H2,(H,35,38)/t25-/m1/s1.
What are the key properties of (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 616.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170333888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).