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

C19H35N — CID 71119976

IUPAC(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine
SMILESCCCC(C)C/C=C\C1=C(C)N(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C19H35N/c1-8-10-15(2)11-9-12-18-17(4)20(7)14-13-16(3)19(18,5)6/h9,12,15-16H,8,10-11,13-14H2,1-7H3/b12-9-/t15?,16-/m1/s1
InChIKeyGCXZQYRCKFQXIX-QNIUDOIKSA-N
MW277.50 g/mol
LogP5.64
Rot. Bonds5

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

(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine (PubChem CID 71119976) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine
PubChem CID71119976
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine
SMILESCCCC(C)C/C=C\C1=C(C)N(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C19H35N/c1-8-10-15(2)11-9-12-18-17(4)20(7)14-13-16(3)19(18,5)6/h9,12,15-16H,8,10-11,13-14H2,1-7H3/b12-9-/t15?,16-/m1/s1
InChIKeyGCXZQYRCKFQXIX-QNIUDOIKSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.64
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)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine?
The IUPAC name of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine (CID 71119976) is (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine?
The canonical SMILES for (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine is CCCC(C)C/C=C\C1=C(C)N(C)CC[C@@H](C)C1(C)C.
What is the InChIKey of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine?
The InChIKey is GCXZQYRCKFQXIX-QNIUDOIKSA-N. The full InChI is InChI=1S/C19H35N/c1-8-10-15(2)11-9-12-18-17(4)20(7)14-13-16(3)19(18,5)6/h9,12,15-16H,8,10-11,13-14H2,1-7H3/b12-9-/t15?,16-/m1/s1.
What are the key properties of (4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine?
(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine has a molecular weight of 277.50 g/mol, XLogP of 5.64, 5 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)-4-methylhept-1-enyl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71119976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).