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

C22H31N5O3 — CID 8927440

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)23-14-7-9-19(28)24-17-12-10-16(11-13-17)20-26-25-18-8-5-4-6-15-27(18)20/h10-13H,4-9,14-15H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyVARUSQCWGOUSEX-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.91
Rot. Bonds6

About 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

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 (PubChem CID 8927440) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID8927440
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)23-14-7-9-19(28)24-17-12-10-16(11-13-17)20-26-25-18-8-5-4-6-15-27(18)20/h10-13H,4-9,14-15H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyVARUSQCWGOUSEX-UHFFFAOYSA-N
XLogP3.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is VARUSQCWGOUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)23-14-7-9-19(28)24-17-12-10-16(11-13-17)20-26-25-18-8-5-4-6-15-27(18)20/h10-13H,4-9,14-15H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 413.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8927440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).