(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-1,5λ6-benzoxathiepine-7-carboxamide

C30H27BrF2N6O5S — CID 170334159

IUPAC(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC[C@H]5CF)cnc43)ccc2cn1)c1cc(Br)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C30H27BrF2N6O5S/c31-22-9-18(10-25-28(22)44-7-4-26(33)45(25,41)42)30(40)36-15-19-11-23-17(14-34-19)1-2-27(37-23)39-6-8-43-24-12-21(16-35-29(24)39)38-5-3-20(38)13-32/h1-2,9-12,14,16,20,26H,3-8,13,15H2,(H,36,40)/t20-,26+/m0/s1
InChIKeyCQTXPQRQHWEHSL-RXFWQSSRSA-N
MW701.55 g/mol
LogP4.65
Rot. Bonds6

About (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-1,5λ6-benzoxathiepine-7-carboxamide

(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-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170334159) has the molecular formula C30H27BrF2N6O5S and a molecular weight of 701.55 g/mol. Its IUPAC name is (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-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(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-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170334159
Molecular FormulaC30H27BrF2N6O5S
Molecular Weight701.55 g/mol
Exact Mass700.09
IUPAC Name(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(N3CCOc4cc(N5CC[C@H]5CF)cnc43)ccc2cn1)c1cc(Br)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C30H27BrF2N6O5S/c31-22-9-18(10-25-28(22)44-7-4-26(33)45(25,41)42)30(40)36-15-19-11-23-17(14-34-19)1-2-27(37-23)39-6-8-43-24-12-21(16-35-29(24)39)38-5-3-20(38)13-32/h1-2,9-12,14,16,20,26H,3-8,13,15H2,(H,36,40)/t20-,26+/m0/s1
InChIKeyCQTXPQRQHWEHSL-RXFWQSSRSA-N
XLogP4.65
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide (CID 170334159) is (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-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (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-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (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-1,5λ6-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(N5CC[C@H]5CF)cnc43)ccc2cn1)c1cc(Br)c2c(c1)S(=O)(=O)[C@@H](F)CCO2.
What is the InChIKey of (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-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is CQTXPQRQHWEHSL-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H27BrF2N6O5S/c31-22-9-18(10-25-28(22)44-7-4-26(33)45(25,41)42)30(40)36-15-19-11-23-17(14-34-19)1-2-27(37-23)39-6-8-43-24-12-21(16-35-29(24)39)38-5-3-20(38)13-32/h1-2,9-12,14,16,20,26H,3-8,13,15H2,(H,36,40)/t20-,26+/m0/s1.
What are the key properties of (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-1,5λ6-benzoxathiepine-7-carboxamide?
(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-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 701.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170334159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).