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

C18H31N — CID 71130342

IUPAC(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\C2CCC2C)C(C)(C)[C@H](C)CCN1C
InChIInChI=1S/C18H31N/c1-13-7-8-16(13)9-10-17-15(3)19(6)12-11-14(2)18(17,4)5/h9-10,13-14,16H,7-8,11-12H2,1-6H3/b10-9-/t13?,14-,16?/m1/s1
InChIKeyRFKUQAKGDVLJMM-LEMXEOQHSA-N
MW261.45 g/mol
LogP4.86
Rot. Bonds2

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

(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine (PubChem CID 71130342) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine
PubChem CID71130342
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\C2CCC2C)C(C)(C)[C@H](C)CCN1C
InChIInChI=1S/C18H31N/c1-13-7-8-16(13)9-10-17-15(3)19(6)12-11-14(2)18(17,4)5/h9-10,13-14,16H,7-8,11-12H2,1-6H3/b10-9-/t13?,14-,16?/m1/s1
InChIKeyRFKUQAKGDVLJMM-LEMXEOQHSA-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 (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine?
The IUPAC name of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine (CID 71130342) is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine?
The canonical SMILES for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine is CC1=C(/C=C\C2CCC2C)C(C)(C)[C@H](C)CCN1C.
What is the InChIKey of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine?
The InChIKey is RFKUQAKGDVLJMM-LEMXEOQHSA-N. The full InChI is InChI=1S/C18H31N/c1-13-7-8-16(13)9-10-17-15(3)19(6)12-11-14(2)18(17,4)5/h9-10,13-14,16H,7-8,11-12H2,1-6H3/b10-9-/t13?,14-,16?/m1/s1.
What are the key properties of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine?
(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-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 (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71130342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).