tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate

C21H28FN5O3 — CID 37179522

IUPACtert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H28FN5O3/c1-21(2,3)30-20(29)23-11-10-18(28)24-14-8-9-16(22)15(13-14)19-26-25-17-7-5-4-6-12-27(17)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyZTQMHERVIBGGHC-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate (PubChem CID 37179522) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate
PubChem CID37179522
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Nametert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H28FN5O3/c1-21(2,3)30-20(29)23-11-10-18(28)24-14-8-9-16(22)15(13-14)19-26-25-17-7-5-4-6-12-27(17)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyZTQMHERVIBGGHC-UHFFFAOYSA-N
XLogP3.66
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butyl]carbamate
CID 8927440
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(2-methylphenoxy)butanamide
CID 37177498
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide
CID 55533356
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
CID 36822182
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 37179983
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
5-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120641130
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 37178415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate (CID 37179522) is tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate?
The InChIKey is ZTQMHERVIBGGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-21(2,3)30-20(29)23-11-10-18(28)24-14-8-9-16(22)15(13-14)19-26-25-17-7-5-4-6-12-27(17)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate has a molecular weight of 417.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 37179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).