(4R)-4,9-difluoro-N-[[2-(7-methyl-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

C27H23F2N5O5S — CID 170388511

IUPAC(4R)-4,9-difluoro-N-[[2-(7-methyl-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
SMILESCc1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C27H23F2N5O5S/c1-15-8-21-26(31-12-15)34(5-7-38-21)24-3-2-16-13-30-18(11-20(16)33-24)14-32-27(35)17-9-19(28)25-22(10-17)40(36,37)23(29)4-6-39-25/h2-3,8-13,23H,4-7,14H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeyLCIPPJPIUFWBAS-HSZRJFAPSA-N
MW567.57 g/mol
LogP3.78
Rot. Bonds4

About (4R)-4,9-difluoro-N-[[2-(7-methyl-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-(7-methyl-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 170388511) has the molecular formula C27H23F2N5O5S and a molecular weight of 567.57 g/mol. Its IUPAC name is (4R)-4,9-difluoro-N-[[2-(7-methyl-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-(7-methyl-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 CID170388511
Molecular FormulaC27H23F2N5O5S
Molecular Weight567.57 g/mol
Exact Mass567.14
IUPAC Name(4R)-4,9-difluoro-N-[[2-(7-methyl-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
SMILESCc1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C27H23F2N5O5S/c1-15-8-21-26(31-12-15)34(5-7-38-21)24-3-2-16-13-30-18(11-20(16)33-24)14-32-27(35)17-9-19(28)25-22(10-17)40(36,37)23(29)4-6-39-25/h2-3,8-13,23H,4-7,14H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeyLCIPPJPIUFWBAS-HSZRJFAPSA-N
XLogP3.78
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-4,9-difluoro-N-[[2-(7-methyl-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

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Related Compounds

1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 153213960
[3-Fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 157166310
1-[2-[(2R,5R)-2-[[(2R,5R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
CID 157758055
1-[2-[(2R,5R)-2-[[(2R,5R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]-5-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 158552402
1-[2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1,2-dihydropyrrol-3-ylidene)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
CID 158657669
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4,9-difluoro-N-[[2-(7-methyl-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-(7-methyl-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 170388511) is (4R)-4,9-difluoro-N-[[2-(7-methyl-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-(7-methyl-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-(7-methyl-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 Cc1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1.
What is the InChIKey of (4R)-4,9-difluoro-N-[[2-(7-methyl-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 LCIPPJPIUFWBAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23F2N5O5S/c1-15-8-21-26(31-12-15)34(5-7-38-21)24-3-2-16-13-30-18(11-20(16)33-24)14-32-27(35)17-9-19(28)25-22(10-17)40(36,37)23(29)4-6-39-25/h2-3,8-13,23H,4-7,14H2,1H3,(H,32,35)/t23-/m1/s1.
What are the key properties of (4R)-4,9-difluoro-N-[[2-(7-methyl-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-(7-methyl-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 567.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,9-difluoro-N-[[2-(7-methyl-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 170388511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).