(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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

C30H27F3N6O5S — CID 170388553

IUPAC(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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
SMILESO=C(NCc1cc2nc(N3CCOc4ccc(N5CC[C@H](F)C5)nc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C30H27F3N6O5S/c31-19-5-7-38(16-19)26-4-2-23-29(37-26)39(8-10-43-23)27-3-1-17-14-34-20(13-22(17)36-27)15-35-30(40)18-11-21(32)28-24(12-18)45(41,42)25(33)6-9-44-28/h1-4,11-14,19,25H,5-10,15-16H2,(H,35,40)/t19-,25+/m0/s1
InChIKeyIZYTYRDDKPOTTH-UQBPGWFLSA-N
MW640.64 g/mol
LogP4.02
Rot. Bonds5

About (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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

(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 (PubChem CID 170388553) has the molecular formula C30H27F3N6O5S and a molecular weight of 640.64 g/mol. Its IUPAC name is (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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.

Molecular Properties

Compound Name(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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
PubChem CID170388553
Molecular FormulaC30H27F3N6O5S
Molecular Weight640.64 g/mol
Exact Mass640.17
IUPAC Name(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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
SMILESO=C(NCc1cc2nc(N3CCOc4ccc(N5CC[C@H](F)C5)nc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C30H27F3N6O5S/c31-19-5-7-38(16-19)26-4-2-23-29(37-26)39(8-10-43-23)27-3-1-17-14-34-20(13-22(17)36-27)15-35-30(40)18-11-21(32)28-24(12-18)45(41,42)25(33)6-9-44-28/h1-4,11-14,19,25H,5-10,15-16H2,(H,35,40)/t19-,25+/m0/s1
InChIKeyIZYTYRDDKPOTTH-UQBPGWFLSA-N
XLogP4.02
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2R,5R)-2-[[(2R)-4-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(3,4-dimethyl-2H-pyrrol-5-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 160167334
(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-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170333888
(2S,4S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334032
(2R)-2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170334124
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 170334131
(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334139
N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334141
(4R)-9-bromo-4-fluoro-N-[[2-[7-[(2S)-2-(fluoromethyl)azetidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334159
9-bromo-4-fluoro-N-[[2-[7-[2-(fluoromethyl)azetidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334171
(4R)-9-chloro-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-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334346
9-chloro-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-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334349
(4R)-N-[[6-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337666

Frequently Asked Questions

What is the IUPAC name of (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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?
The IUPAC name of (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 170388553) is (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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.
What is the SMILES notation for (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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?
The canonical SMILES for (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 is O=C(NCc1cc2nc(N3CCOc4ccc(N5CC[C@H](F)C5)nc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2.
What is the InChIKey of (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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?
The InChIKey is IZYTYRDDKPOTTH-UQBPGWFLSA-N. The full InChI is InChI=1S/C30H27F3N6O5S/c31-19-5-7-38(16-19)26-4-2-23-29(37-26)39(8-10-43-23)27-3-1-17-14-34-20(13-22(17)36-27)15-35-30(40)18-11-21(32)28-24(12-18)45(41,42)25(33)6-9-44-28/h1-4,11-14,19,25H,5-10,15-16H2,(H,35,40)/t19-,25+/m0/s1.
What are the key properties of (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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?
(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 has a molecular weight of 640.64 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-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 is sourced from PubChem (CID 170388553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).