7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one

C29H35FN4O4 — CID 171347431

IUPAC7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESC[C@H]1CCc2cc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ncc2O1
InChIInChI=1S/C29H35FN4O4/c1-19-2-3-20-14-21(31-17-25(20)38-19)15-33-28-8-10-29(11-9-28,37-18-28)7-6-22-23(30)16-32-24-4-5-26(36)34(12-13-35)27(22)24/h4-5,14,16-17,19,33,35H,2-3,6-13,15,18H2,1H3/t19-,28?,29?/m0/s1
InChIKeyOTSGKNXNRRPVOJ-QFKGMHPPSA-N
MW522.62 g/mol
LogP3.44
Rot. Bonds8

About 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one

7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 171347431) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one
PubChem CID171347431
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESC[C@H]1CCc2cc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ncc2O1
InChIInChI=1S/C29H35FN4O4/c1-19-2-3-20-14-21(31-17-25(20)38-19)15-33-28-8-10-29(11-9-28,37-18-28)7-6-22-23(30)16-32-24-4-5-26(36)34(12-13-35)27(22)24/h4-5,14,16-17,19,33,35H,2-3,6-13,15,18H2,1H3/t19-,28?,29?/m0/s1
InChIKeyOTSGKNXNRRPVOJ-QFKGMHPPSA-N
XLogP3.44
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[({(1r,4s)-1-[(1s)-2-(3-Fluoro-6-Methoxy-1,5-Naphthyridin-4-Yl)-1-Hydroxyethyl]-2-Oxabicyclo[2.2.2]oct-4-Yl}amino)methyl]-2h-Pyrido[3,2-B][1,4]oxazin-3(4h)-One
CID 74627726
6-[[[1-[2-(3-Fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 71152895
6-[[[1-[2-(3-fluoro-6-oxo-5H-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71181386
(4r)-3-Fluoro-4-Hydroxy-4-{[(1r,4r)-4-{[(3-Oxo-3,4-Dihydro-2h-Pyrido[3,2-B][1,4]oxazin-6-Yl)methyl]amino}-2-Oxabicyclo[2.2.2]oct-1-Yl]methyl}-4,5-Dihydro-7h-Pyrrolo[3,2,1-De][1,5]naphthyridin-7-One
CID 91801175
(3R)-3-[[4-[(2,5-difluorophenoxy)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 118736778
6-(4-fluorophenyl)-5-[4-(1,5-naphthyridin-2-ylmethoxy)phenyl]-1H-pyridin-2-one
CID 122196397
2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide
CID 71152843
6-[[[1-[2-[3-fluoro-6-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152851
6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 118728078
6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 118736665
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 118736667
6-[[[1-[2-(3-fluoro-6-propan-2-yloxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 122186273

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one?
The IUPAC name of 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 171347431) is 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one?
The canonical SMILES for 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one is C[C@H]1CCc2cc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ncc2O1.
What is the InChIKey of 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one?
The InChIKey is OTSGKNXNRRPVOJ-QFKGMHPPSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-19-2-3-20-14-21(31-17-25(20)38-19)15-33-28-8-10-29(11-9-28,37-18-28)7-6-22-23(30)16-32-24-4-5-26(36)34(12-13-35)27(22)24/h4-5,14,16-17,19,33,35H,2-3,6-13,15,18H2,1H3/t19-,28?,29?/m0/s1.
What are the key properties of 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one?
7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 522.62 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 171347431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).