1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol

C26H26F2N4O3 — CID 167120011

IUPAC1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCC(O)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H26F2N4O3/c1-3-17-20(27)8-7-14-10-16(34)11-18(21(14)17)23-22(28)24-19(12-29-23)25(31-26(30-24)35-2)32-9-5-4-6-15(33)13-32/h7-8,10-12,15,33-34H,3-6,9,13H2,1-2H3
InChIKeyVFRLARPLGZDVMR-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.75
Rot. Bonds4

About 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol (PubChem CID 167120011) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol.

Molecular Properties

Compound Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
PubChem CID167120011
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCC(O)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H26F2N4O3/c1-3-17-20(27)8-7-14-10-16(34)11-18(21(14)17)23-22(28)24-19(12-29-23)25(31-26(30-24)35-2)32-9-5-4-6-15(33)13-32/h7-8,10-12,15,33-34H,3-6,9,13H2,1-2H3
InChIKeyVFRLARPLGZDVMR-UHFFFAOYSA-N
XLogP4.75
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170957051
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 167119885
5-ethyl-6-fluoro-4-(8-fluoro-2-methyl-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 171786241
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534299
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993
5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 174013609

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol?
The IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol (CID 167120011) is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol.
What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol?
The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCC(O)C5)nc(OC)nc4c3F)c12.
What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol?
The InChIKey is VFRLARPLGZDVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-3-17-20(27)8-7-14-10-16(34)11-18(21(14)17)23-22(28)24-19(12-29-23)25(31-26(30-24)35-2)32-9-5-4-6-15(33)13-32/h7-8,10-12,15,33-34H,3-6,9,13H2,1-2H3.
What are the key properties of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol?
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol has a molecular weight of 480.52 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol is sourced from PubChem (CID 167120011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).