(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C30H29F2N5O5S — CID 170388145

IUPAC(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2nccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4c3)n2)C[C@H](C)O1
InChIInChI=1S/C30H29F2N5O5S/c1-17-15-37(16-18(2)42-17)30-33-7-5-25(36-30)19-3-4-20-13-34-23(10-21(20)9-19)14-35-29(38)22-11-24(31)28-26(12-22)43(39,40)27(32)6-8-41-28/h3-5,7,9-13,17-18,27H,6,8,14-16H2,1-2H3,(H,35,38)/t17-,18+,27-/m1/s1
InChIKeyFSRKMAXKWIKTSW-DLEQGYHRSA-N
MW609.66 g/mol
LogP4.23
Rot. Bonds5

About (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170388145) has the molecular formula C30H29F2N5O5S and a molecular weight of 609.66 g/mol. Its IUPAC name is (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170388145
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2nccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4c3)n2)C[C@H](C)O1
InChIInChI=1S/C30H29F2N5O5S/c1-17-15-37(16-18(2)42-17)30-33-7-5-25(36-30)19-3-4-20-13-34-23(10-21(20)9-19)14-35-29(38)22-11-24(31)28-26(12-22)43(39,40)27(32)6-8-41-28/h3-5,7,9-13,17-18,27H,6,8,14-16H2,1-2H3,(H,35,38)/t17-,18+,27-/m1/s1
InChIKeyFSRKMAXKWIKTSW-DLEQGYHRSA-N
XLogP4.23
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-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

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604969
N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 156279576
N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 156279816
12-(2-Methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8lambda6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
CID 163242974
N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 166008390
(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
(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)-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
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337714
(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]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337737
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170337742

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170388145) is (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-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-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is C[C@@H]1CN(c2nccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4c3)n2)C[C@H](C)O1.
What is the InChIKey of (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is FSRKMAXKWIKTSW-DLEQGYHRSA-N. The full InChI is InChI=1S/C30H29F2N5O5S/c1-17-15-37(16-18(2)42-17)30-33-7-5-25(36-30)19-3-4-20-13-34-23(10-21(20)9-19)14-35-29(38)22-11-24(31)28-26(12-22)43(39,40)27(32)6-8-41-28/h3-5,7,9-13,17-18,27H,6,8,14-16H2,1-2H3,(H,35,38)/t17-,18+,27-/m1/s1.
What are the key properties of (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170388145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).