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

C18H33N — CID 71120001

IUPAC(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\CCC(C)C)C(C)(C)[C@H](C)CCN1C
InChIInChI=1S/C18H33N/c1-14(2)10-8-9-11-17-16(4)19(7)13-12-15(3)18(17,5)6/h9,11,14-15H,8,10,12-13H2,1-7H3/b11-9-/t15-/m1/s1
InChIKeyLGGHPTNGZCJPCX-ZHUYAKLQSA-N
MW263.47 g/mol
LogP5.25
Rot. Bonds4

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

(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine (PubChem CID 71120001) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine
PubChem CID71120001
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine
SMILESCC1=C(/C=C\CCC(C)C)C(C)(C)[C@H](C)CCN1C
InChIInChI=1S/C18H33N/c1-14(2)10-8-9-11-17-16(4)19(7)13-12-15(3)18(17,5)6/h9,11,14-15H,8,10,12-13H2,1-7H3/b11-9-/t15-/m1/s1
InChIKeyLGGHPTNGZCJPCX-ZHUYAKLQSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.25
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)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine?
The IUPAC name of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine (CID 71120001) is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine?
The canonical SMILES for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine is CC1=C(/C=C\CCC(C)C)C(C)(C)[C@H](C)CCN1C.
What is the InChIKey of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine?
The InChIKey is LGGHPTNGZCJPCX-ZHUYAKLQSA-N. The full InChI is InChI=1S/C18H33N/c1-14(2)10-8-9-11-17-16(4)19(7)13-12-15(3)18(17,5)6/h9,11,14-15H,8,10,12-13H2,1-7H3/b11-9-/t15-/m1/s1.
What are the key properties of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine?
(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine has a molecular weight of 263.47 g/mol, XLogP of 5.25, 4 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)-5-methylhex-1-enyl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71120001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).