4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

C28H28FN3O4 — CID 171105740

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CC6CCC(C6)C5)nc(OC)nc4c3C)c12
InChIInChI=1S/C28H28FN3O4/c1-4-19-21(29)8-7-17-10-18(33)11-20(22(17)19)25-14(2)24-23(27(34)36-25)26(31-28(30-24)35-3)32-12-15-5-6-16(9-15)13-32/h7-8,10-11,15-16,33H,4-6,9,12-13H2,1-3H3
InChIKeyCHBYNTMQQMJKOQ-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.36
Rot. Bonds4

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105740) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
PubChem CID171105740
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CC6CCC(C6)C5)nc(OC)nc4c3C)c12
InChIInChI=1S/C28H28FN3O4/c1-4-19-21(29)8-7-17-10-18(33)11-20(22(17)19)25-14(2)24-23(27(34)36-25)26(31-28(30-24)35-3)32-12-15-5-6-16(9-15)13-32/h7-8,10-11,15-16,33H,4-6,9,12-13H2,1-3H3
InChIKeyCHBYNTMQQMJKOQ-UHFFFAOYSA-N
XLogP5.36
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

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
7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105667
4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile
CID 171105760
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171105813
4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one
CID 171105738
4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171105929
7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171106316
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
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105648
4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106129
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
4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106399

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171105740) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CC6CCC(C6)C5)nc(OC)nc4c3C)c12.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?
The InChIKey is CHBYNTMQQMJKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-4-19-21(29)8-7-17-10-18(33)11-20(22(17)19)25-14(2)24-23(27(34)36-25)26(31-28(30-24)35-3)32-12-15-5-6-16(9-15)13-32/h7-8,10-11,15-16,33H,4-6,9,12-13H2,1-3H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 489.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).