tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate

C29H32FN5O3 — CID 67229604

IUPACtert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3ccc(-c4nnc5ccc(C6CC6)cn45)nc23)[C@@H](F)CC1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-15-13-21(30)23(14-16-34)37-24-6-4-5-19-9-11-22(31-26(19)24)27-33-32-25-12-10-20(17-35(25)27)18-7-8-18/h4-6,9-12,17-18,21,23H,7-8,13-16H2,1-3H3/t21-,23-/m0/s1
InChIKeyWUIAZSPGJCOEIK-GMAHTHKFSA-N
MW517.61 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate

tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate (PubChem CID 67229604) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate
PubChem CID67229604
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nametert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3ccc(-c4nnc5ccc(C6CC6)cn45)nc23)[C@@H](F)CC1
InChIInChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-15-13-21(30)23(14-16-34)37-24-6-4-5-19-9-11-22(31-26(19)24)27-33-32-25-12-10-20(17-35(25)27)18-7-8-18/h4-6,9-12,17-18,21,23H,7-8,13-16H2,1-3H3/t21-,23-/m0/s1
InChIKeyWUIAZSPGJCOEIK-GMAHTHKFSA-N
XLogP5.94
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
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CID 86707528
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
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CID 171362038
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
CID 22048588
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate (CID 67229604) is tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3ccc(-c4nnc5ccc(C6CC6)cn45)nc23)[C@@H](F)CC1.
What is the InChIKey of tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate?
The InChIKey is WUIAZSPGJCOEIK-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-29(2,3)38-28(36)34-15-13-21(30)23(14-16-34)37-24-6-4-5-19-9-11-22(31-26(19)24)27-33-32-25-12-10-20(17-35(25)27)18-7-8-18/h4-6,9-12,17-18,21,23H,7-8,13-16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate?
tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[2-(6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-5-fluoroazepane-1-carboxylate is sourced from PubChem (CID 67229604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).