[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H35FN6O3 — CID 172640712

IUPAC[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2[C@@H]4CC[C@H]2COC4)C3)CC1
InChIInChI=1S/C28H35FN6O3/c1-27(6-7-27)15-33-10-8-28(9-11-33)16-34(17-28)24-25(32-31-18-30-24)38-23-5-2-19(29)12-22(23)26(36)35-20-3-4-21(35)14-37-13-20/h2,5,12,18,20-21H,3-4,6-11,13-17H2,1H3/t20-,21+
InChIKeyDBKDYJJSZDWBCU-OYRHEFFESA-N
MW522.63 g/mol
LogP3.51
Rot. Bonds6

About [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone

[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 172640712) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID172640712
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2[C@@H]4CC[C@H]2COC4)C3)CC1
InChIInChI=1S/C28H35FN6O3/c1-27(6-7-27)15-33-10-8-28(9-11-33)16-34(17-28)24-25(32-31-18-30-24)38-23-5-2-19(29)12-22(23)26(36)35-20-3-4-21(35)14-37-13-20/h2,5,12,18,20-21H,3-4,6-11,13-17H2,1H3/t20-,21+
InChIKeyDBKDYJJSZDWBCU-OYRHEFFESA-N
XLogP3.51
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Bleximenib
CID 156498110
N-ethyl-5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 172640709
Bleximenib Besylate
CID 176094193
(1R,5R)-2-[[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexan-3-one
CID 172640711
2-[[5-[2-[(3R)-6-[2-cyanoethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 156497972
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-6-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 156497975
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-6-[(3-hydroxy-2-methoxypropyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 156497976
2-[[5-[2-[(3R)-6-(2,2-dimethoxyethylamino)-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 156497978
2-[[5-[2-[(3R)-6-[2-ethoxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 156497982
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-6-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 156497983
(R)-N-ethyl-5-fluoro-N-isopropyl-2-((5-(2-(2-methyl-6-((2,2,2-trifluoroethyl)amino)hexan-3-yl)-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl)oxy)benzamide
CID 156497985
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-[methyl-[(2S)-4-(methylamino)-4-oxobutan-2-yl]amino]hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 156497986

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 172640712) is [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2[C@@H]4CC[C@H]2COC4)C3)CC1.
What is the InChIKey of [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is DBKDYJJSZDWBCU-OYRHEFFESA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-27(6-7-27)15-33-10-8-28(9-11-33)16-34(17-28)24-25(32-31-18-30-24)38-23-5-2-19(29)12-22(23)26(36)35-20-3-4-21(35)14-37-13-20/h2,5,12,18,20-21H,3-4,6-11,13-17H2,1H3/t20-,21+.
What are the key properties of [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 522.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 172640712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).