(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C30H29F2N5O5S — CID 170388137

IUPAC(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCO[C@@H]1CCN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)COC6)cc4n3)n2)C1
InChIInChI=1S/C30H29F2N5O5S/c1-2-42-21-8-9-37(15-21)29-5-3-4-24(36-29)25-7-6-18-13-33-20(12-26(18)35-25)14-34-30(38)19-10-23(31)22-16-41-17-28(32)43(39,40)27(22)11-19/h3-7,10-13,21,28H,2,8-9,14-17H2,1H3,(H,34,38)/t21-,28-/m1/s1
InChIKeyOPOMZZISOPVBSZ-LYZGTLIUSA-N
MW609.66 g/mol
LogP3.98
Rot. Bonds7

About (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388137) has the molecular formula C30H29F2N5O5S and a molecular weight of 609.66 g/mol. Its IUPAC name is (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388137
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCCO[C@@H]1CCN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)COC6)cc4n3)n2)C1
InChIInChI=1S/C30H29F2N5O5S/c1-2-42-21-8-9-37(15-21)29-5-3-4-24(36-29)25-7-6-18-13-33-20(12-26(18)35-25)14-34-30(38)19-10-23(31)22-16-41-17-28(32)43(39,40)27(22)11-19/h3-7,10-13,21,28H,2,8-9,14-17H2,1H3,(H,34,38)/t21-,28-/m1/s1
InChIKeyOPOMZZISOPVBSZ-LYZGTLIUSA-N
XLogP3.98
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 163300899
(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
(2R)-N-[[2-[3-(difluoromethoxy)-4-fluoropyrazol-1-yl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170334177
(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
(2R,4R)-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 170337743
(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-1lambda6,4-benzothiazepine-8-carboxamide
CID 170337793
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-1lambda6,4-benzothiazepine-8-carboxamide
CID 170337794
(2S)-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-1lambda6,4-benzothiazepine-8-carboxamide
CID 170387981
(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-1,6lambda6-benzoxathiocine-8-carboxamide
CID 170388033

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388137) is (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CCO[C@@H]1CCN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)COC6)cc4n3)n2)C1.
What is the InChIKey of (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is OPOMZZISOPVBSZ-LYZGTLIUSA-N. The full InChI is InChI=1S/C30H29F2N5O5S/c1-2-42-21-8-9-37(15-21)29-5-3-4-24(36-29)25-7-6-18-13-33-20(12-26(18)35-25)14-34-30(38)19-10-23(31)22-16-41-17-28(32)43(39,40)27(22)11-19/h3-7,10-13,21,28H,2,8-9,14-17H2,1H3,(H,34,38)/t21-,28-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[6-[(3R)-3-ethoxypyrrolidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).