tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

C27H29F2N5O3 — CID 168756161

IUPACtert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)c3c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)cnc3c2F)cc2cn(C)nc12
InChIInChI=1S/C27H29F2N5O3/c1-15-10-16(11-17-13-32(5)31-23(15)17)19-12-20(28)21-24(22(19)29)30-14-34(25(21)35)18-6-8-33(9-7-18)26(36)37-27(2,3)4/h10-14,18H,6-9H2,1-5H3
InChIKeyGTYUHDNHZFBWLT-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (PubChem CID 168756161) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
PubChem CID168756161
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(F)c3c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)cnc3c2F)cc2cn(C)nc12
InChIInChI=1S/C27H29F2N5O3/c1-15-10-16(11-17-13-32(5)31-23(15)17)19-12-20(28)21-24(22(19)29)30-14-34(25(21)35)18-6-8-33(9-7-18)26(36)37-27(2,3)4/h10-14,18H,6-9H2,1-5H3
InChIKeyGTYUHDNHZFBWLT-UHFFFAOYSA-N
XLogP5.11
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
CID 178051128
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 168902369
tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
CID 156888186
7-(2,7-dimethylindazol-5-yl)-3-(1-methylpiperidin-4-yl)quinazolin-4-one
CID 156889025
tert-butyl 4-[5-(6-hydroxy-2,7-dimethylindazol-5-yl)triazolo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902295
tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 177038429
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
CID 156889200
CID 156889200
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (CID 168756161) is tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is Cc1cc(-c2cc(F)c3c(=O)n(C4CCN(C(=O)OC(C)(C)C)CC4)cnc3c2F)cc2cn(C)nc12.
What is the InChIKey of tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The InChIKey is GTYUHDNHZFBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-15-10-16(11-17-13-32(5)31-23(15)17)19-12-20(28)21-24(22(19)29)30-14-34(25(21)35)18-6-8-33(9-7-18)26(36)37-27(2,3)4/h10-14,18H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2,7-dimethylindazol-5-yl)-5,8-difluoro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168756161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).