4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine

C27H22FN3 — CID 167538778

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C6)C5)ccnc4c3F)c12
InChIInChI=1S/C27H22FN3/c1-2-19-5-3-6-20-7-4-8-21(24(19)20)26-25(28)27-22(14-30-26)23(11-12-29-27)31-15-17-9-10-18(13-17)16-31/h1,3-8,11-12,14,17-18H,9-10,13,15-16H2
InChIKeyQWEUZBXJWMEPQD-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.81
Rot. Bonds2

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine (PubChem CID 167538778) has the molecular formula C27H22FN3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine
PubChem CID167538778
Molecular FormulaC27H22FN3
Molecular Weight407.49 g/mol
Exact Mass407.18
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C6)C5)ccnc4c3F)c12
InChIInChI=1S/C27H22FN3/c1-2-19-5-3-6-20-7-4-8-21(24(19)20)26-25(28)27-22(14-30-26)23(11-12-29-27)31-15-17-9-10-18(13-17)16-31/h1,3-8,11-12,14,17-18H,9-10,13,15-16H2
InChIKeyQWEUZBXJWMEPQD-UHFFFAOYSA-N
XLogP5.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167584146
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 167563476
(3aS,6aR)-5-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 164534533
4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-amine
CID 177060934
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167680565
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 174198419
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551568
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 167625701
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 167599098
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167703854
1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 166550400
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-cyclopropylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 167576687

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine (CID 167538778) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine is C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C6)C5)ccnc4c3F)c12.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine?
The InChIKey is QWEUZBXJWMEPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3/c1-2-19-5-3-6-20-7-4-8-21(24(19)20)26-25(28)27-22(14-30-26)23(11-12-29-27)31-15-17-9-10-18(13-17)16-31/h1,3-8,11-12,14,17-18H,9-10,13,15-16H2.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine has a molecular weight of 407.49 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-1,6-naphthyridine is sourced from PubChem (CID 167538778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).