6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine

C18H31N — CID 71130485

IUPAC6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\C2C(C)C[C@H]2C)C(C)(C)CCCN1C
InChIInChI=1S/C18H31N/c1-13-12-14(2)16(13)8-9-17-15(3)19(6)11-7-10-18(17,4)5/h8-9,13-14,16H,7,10-12H2,1-6H3/b9-8-/t13-,14?,16?/m1/s1
InChIKeyFQIDQXUGTACDAK-SCHAOFBGSA-N
MW261.45 g/mol
LogP4.86
Rot. Bonds2

About 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine

6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine (PubChem CID 71130485) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine
PubChem CID71130485
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\C2C(C)C[C@H]2C)C(C)(C)CCCN1C
InChIInChI=1S/C18H31N/c1-13-12-14(2)16(13)8-9-17-15(3)19(6)11-7-10-18(17,4)5/h8-9,13-14,16H,7,10-12H2,1-6H3/b9-8-/t13-,14?,16?/m1/s1
InChIKeyFQIDQXUGTACDAK-SCHAOFBGSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine?
The IUPAC name of 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine (CID 71130485) is 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine is CC1=C(/C=C\C2C(C)C[C@H]2C)C(C)(C)CCCN1C.
What is the InChIKey of 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine?
The InChIKey is FQIDQXUGTACDAK-SCHAOFBGSA-N. The full InChI is InChI=1S/C18H31N/c1-13-12-14(2)16(13)8-9-17-15(3)19(6)11-7-10-18(17,4)5/h8-9,13-14,16H,7,10-12H2,1-6H3/b9-8-/t13-,14?,16?/m1/s1.
What are the key properties of 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine?
6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine has a molecular weight of 261.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71130485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).