2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone

C17H28N4O — CID 119047862

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCCC3CCCCC32)nn1
InChIInChI=1S/C17H28N4O/c1-17(2,3)21-12-14(18-19-21)16(22)20-11-7-6-9-13-8-4-5-10-15(13)20/h12-13,15H,4-11H2,1-3H3
InChIKeyZJVKXSKLNZURSO-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.22
Rot. Bonds1

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone (PubChem CID 119047862) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
PubChem CID119047862
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCCC3CCCCC32)nn1
InChIInChI=1S/C17H28N4O/c1-17(2,3)21-12-14(18-19-21)16(22)20-11-7-6-9-13-8-4-5-10-15(13)20/h12-13,15H,4-11H2,1-3H3
InChIKeyZJVKXSKLNZURSO-UHFFFAOYSA-N
XLogP3.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124850203
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-chloropyridazin-3-yl)methanone
CID 60859361
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323386
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-2-pyridinyl)methanone
CID 115497518
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
CID 58210908
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone (CID 119047862) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone is CC(C)(C)n1cc(C(=O)N2CCCCC3CCCCC32)nn1.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone?
The InChIKey is ZJVKXSKLNZURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-17(2,3)21-12-14(18-19-21)16(22)20-11-7-6-9-13-8-4-5-10-15(13)20/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone has a molecular weight of 304.44 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-(1-tert-butyltriazol-4-yl)methanone is sourced from PubChem (CID 119047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).