7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione

C34H36F2N6O3 — CID 164534526

IUPAC7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione
SMILESCN1CCCC(COc2nc(N3CCC4CC(=O)NC(=O)C4C3)c3cnc(-c4cccc5cccc(F)c45)c(F)c3n2)CCC1
InChIInChI=1S/C34H36F2N6O3/c1-41-13-4-6-20(7-5-14-41)19-45-34-39-31-24(32(40-34)42-15-12-22-16-27(43)38-33(44)25(22)18-42)17-37-30(29(31)36)23-10-2-8-21-9-3-11-26(35)28(21)23/h2-3,8-11,17,20,22,25H,4-7,12-16,18-19H2,1H3,(H,38,43,44)
InChIKeyQCCVUZCWAHADDO-UHFFFAOYSA-N
MW614.70 g/mol
LogP5.11
Rot. Bonds5

About 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione

7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione (PubChem CID 164534526) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione.

Molecular Properties

Compound Name7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione
PubChem CID164534526
Molecular FormulaC34H36F2N6O3
Molecular Weight614.70 g/mol
Exact Mass614.28
IUPAC Name7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione
SMILESCN1CCCC(COc2nc(N3CCC4CC(=O)NC(=O)C4C3)c3cnc(-c4cccc5cccc(F)c45)c(F)c3n2)CCC1
InChIInChI=1S/C34H36F2N6O3/c1-41-13-4-6-20(7-5-14-41)19-45-34-39-31-24(32(40-34)42-15-12-22-16-27(43)38-33(44)25(22)18-42)17-37-30(29(31)36)23-10-2-8-21-9-3-11-26(35)28(21)23/h2-3,8-11,17,20,22,25H,4-7,12-16,18-19H2,1H3,(H,38,43,44)
InChIKeyQCCVUZCWAHADDO-UHFFFAOYSA-N
XLogP5.11
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione with MolForge

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Related Compounds

(15R)-32-fluoro-15-methyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one
CID 177326077
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(sulfamoylamino)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 175469840
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
tert-butyl (2R)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630051
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
(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
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991
5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one
CID 164534704
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one
CID 166535551
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167139210
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(1-methylazetidin-3-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 155630044

Frequently Asked Questions

What is the IUPAC name of 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione?
The IUPAC name of 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione (CID 164534526) is 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione.
What is the SMILES notation for 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione?
The canonical SMILES for 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione is CN1CCCC(COc2nc(N3CCC4CC(=O)NC(=O)C4C3)c3cnc(-c4cccc5cccc(F)c45)c(F)c3n2)CCC1.
What is the InChIKey of 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione?
The InChIKey is QCCVUZCWAHADDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-41-13-4-6-20(7-5-14-41)19-45-34-39-31-24(32(40-34)42-15-12-22-16-27(43)38-33(44)25(22)18-42)17-37-30(29(31)36)23-10-2-8-21-9-3-11-26(35)28(21)23/h2-3,8-11,17,20,22,25H,4-7,12-16,18-19H2,1H3,(H,38,43,44).
What are the key properties of 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione?
7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione has a molecular weight of 614.70 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[(1-methylazocan-5-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4,4a,5,6,8,8a-hexahydro-2,7-naphthyridine-1,3-dione is sourced from PubChem (CID 164534526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).