9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine

C17H21NO — CID 166549016

IUPAC9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCC1(C#Cc2cccc3c2OCCCN3C)CC1
InChIInChI=1S/C17H21NO/c1-3-17(10-11-17)9-8-14-6-4-7-15-16(14)19-13-5-12-18(15)2/h4,6-7H,3,5,10-13H2,1-2H3
InChIKeyWCGOJFRYMSDXRR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.45
Rot. Bonds1

About 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine

9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 166549016) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID166549016
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCCC1(C#Cc2cccc3c2OCCCN3C)CC1
InChIInChI=1S/C17H21NO/c1-3-17(10-11-17)9-8-14-6-4-7-15-16(14)19-13-5-12-18(15)2/h4,6-7H,3,5,10-13H2,1-2H3
InChIKeyWCGOJFRYMSDXRR-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-propan-2-yl-9-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 166547585
2-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)but-3-yn-2-ol
CID 156800732
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 82229656
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
CID 156800240
4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol
CID 114743484
4-methyl-2,3-dihydro-1,4-benzoxazine;propane
CID 143401269
2-[(E)-C-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-N-(methylamino)carbonimidoyl]-4-fluoro-N-methyl-N-prop-1-en-2-ylaniline
CID 167271690
4-methyl-8-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 117368646
1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
CID 156800695
5-(2-cyclopropylethynyl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;5-[2-(1-ethylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline;5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline;pentakis(5-[2-(1-methylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline);7-methyl-5-[2-(1-methylcyclopropyl)ethynyl]-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 167614440
6-ethyl-1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 84618977
3-benzyl-3-ethyl-1-methylpiperidin-2-one
CID 23448180

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine (CID 166549016) is 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine is CCC1(C#Cc2cccc3c2OCCCN3C)CC1.
What is the InChIKey of 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is WCGOJFRYMSDXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-17(10-11-17)9-8-14-6-4-7-15-16(14)19-13-5-12-18(15)2/h4,6-7H,3,5,10-13H2,1-2H3.
What are the key properties of 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine?
9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 255.36 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-ethylcyclopropyl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 166549016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).