tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate

C24H32FN5O3 — CID 55549549

IUPACtert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)C1
InChIInChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)29-12-7-8-17(15-29)22(31)26-19-14-16(10-11-18(19)25)21-28-27-20-9-5-4-6-13-30(20)21/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,26,31)
InChIKeyUVXWCOSUPKNLII-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 55549549) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID55549549
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Nametert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)C1
InChIInChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)29-12-7-8-17(15-29)22(31)26-19-14-16(10-11-18(19)25)21-28-27-20-9-5-4-6-13-30(20)21/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,26,31)
InChIKeyUVXWCOSUPKNLII-UHFFFAOYSA-N
XLogP4.40
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 56573136
(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120641113
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870584
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55596690
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 55549549) is tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is UVXWCOSUPKNLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-24(2,3)33-23(32)29-12-7-8-17(15-29)22(31)26-19-14-16(10-11-18(19)25)21-28-27-20-9-5-4-6-13-30(20)21/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55549549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).