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

C27H27FN4O4 — CID 171105648

IUPAC4-(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
SMILESCOc1nc(N2CCCC3NCCCC32)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1
InChIInChI=1S/C27H27FN4O4/c1-14-23-22(25(31-27(30-23)35-2)32-11-5-8-19-20(32)9-4-10-29-19)26(34)36-24(14)17-13-16(33)12-15-6-3-7-18(28)21(15)17/h3,6-7,12-13,19-20,29,33H,4-5,8-11H2,1-2H3
InChIKeyMKUYXHTXWUPHBX-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.29
Rot. Bonds3

About 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

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 (PubChem CID 171105648) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171105648
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name4-(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
SMILESCOc1nc(N2CCCC3NCCCC32)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1
InChIInChI=1S/C27H27FN4O4/c1-14-23-22(25(31-27(30-23)35-2)32-11-5-8-19-20(32)9-4-10-29-19)26(34)36-24(14)17-13-16(33)12-15-6-3-7-18(28)21(15)17/h3,6-7,12-13,19-20,29,33H,4-5,8-11H2,1-2H3
InChIKeyMKUYXHTXWUPHBX-UHFFFAOYSA-N
XLogP4.29
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
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
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;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 171106315
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
4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105946
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105747
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-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105963

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CCCC3NCCCC32)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.
What is the InChIKey of 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?
The InChIKey is MKUYXHTXWUPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-14-23-22(25(31-27(30-23)35-2)32-11-5-8-19-20(32)9-4-10-29-19)26(34)36-24(14)17-13-16(33)12-15-6-3-7-18(28)21(15)17/h3,6-7,12-13,19-20,29,33H,4-5,8-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 490.54 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171105648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).