N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide

C17H21N5O2 — CID 166281345

IUPACN-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
SMILESCCn1ncc(NC(=O)N2Cc3ccccc3OC3(CCC3)C2)n1
InChIInChI=1S/C17H21N5O2/c1-2-22-18-10-15(20-22)19-16(23)21-11-13-6-3-4-7-14(13)24-17(12-21)8-5-9-17/h3-4,6-7,10H,2,5,8-9,11-12H2,1H3,(H,19,20,23)
InChIKeyZLKKQAXWUAGOFN-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.65
Rot. Bonds2

About N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide

N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide (PubChem CID 166281345) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
PubChem CID166281345
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
SMILESCCn1ncc(NC(=O)N2Cc3ccccc3OC3(CCC3)C2)n1
InChIInChI=1S/C17H21N5O2/c1-2-22-18-10-15(20-22)19-16(23)21-11-13-6-3-4-7-14(13)24-17(12-21)8-5-9-17/h3-4,6-7,10H,2,5,8-9,11-12H2,1H3,(H,19,20,23)
InChIKeyZLKKQAXWUAGOFN-UHFFFAOYSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
CID 134789499
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167974069
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154770494
1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92606788
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110213702

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide?
The IUPAC name of N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide (CID 166281345) is N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide.
What is the SMILES notation for N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide?
The canonical SMILES for N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide is CCn1ncc(NC(=O)N2Cc3ccccc3OC3(CCC3)C2)n1.
What is the InChIKey of N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide?
The InChIKey is ZLKKQAXWUAGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-22-18-10-15(20-22)19-16(23)21-11-13-6-3-4-7-14(13)24-17(12-21)8-5-9-17/h3-4,6-7,10H,2,5,8-9,11-12H2,1H3,(H,19,20,23).
What are the key properties of N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide?
N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide is sourced from PubChem (CID 166281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).