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

C29H25F2N5O5S — CID 170388076

IUPAC(2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C5CC5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C29H25F2N5O5S/c30-22-7-18(9-25-21(22)14-40-15-26(31)42(25,38)39)29(37)34-13-20-10-23-17(11-32-20)3-4-27(35-23)36-5-6-41-24-8-19(16-1-2-16)12-33-28(24)36/h3-4,7-12,16,26H,1-2,5-6,13-15H2,(H,34,37)/t26-/m1/s1
InChIKeyXEGDDELCSALQEK-AREMUKBSSA-N
MW593.61 g/mol
LogP4.10
Rot. Bonds5

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

(2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388076) has the molecular formula C29H25F2N5O5S and a molecular weight of 593.61 g/mol. Its IUPAC name is (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388076
Molecular FormulaC29H25F2N5O5S
Molecular Weight593.61 g/mol
Exact Mass593.15
IUPAC Name(2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C5CC5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C29H25F2N5O5S/c30-22-7-18(9-25-21(22)14-40-15-26(31)42(25,38)39)29(37)34-13-20-10-23-17(11-32-20)3-4-27(35-23)36-5-6-41-24-8-19(16-1-2-16)12-33-28(24)36/h3-4,7-12,16,26H,1-2,5-6,13-15H2,(H,34,37)/t26-/m1/s1
InChIKeyXEGDDELCSALQEK-AREMUKBSSA-N
XLogP4.10
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388076) is (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(C5CC5)cnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is XEGDDELCSALQEK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H25F2N5O5S/c30-22-7-18(9-25-21(22)14-40-15-26(31)42(25,38)39)29(37)34-13-20-10-23-17(11-32-20)3-4-27(35-23)36-5-6-41-24-8-19(16-1-2-16)12-33-28(24)36/h3-4,7-12,16,26H,1-2,5-6,13-15H2,(H,34,37)/t26-/m1/s1.
What are the key properties of (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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 593.61 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-(7-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-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 170388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).