(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine

C20H37N — CID 71120000

IUPAC(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)N(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C20H37N/c1-9-10-18-19(14-16(4)13-15(2)3)21(8)12-11-17(5)20(18,6)7/h9-10,15-17H,11-14H2,1-8H3/b10-9-/t16?,17-/m1/s1
InChIKeySRLJTUXGDJBNNI-IHYDYHTHSA-N
MW291.52 g/mol
LogP5.89
Rot. Bonds5

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

(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine (PubChem CID 71120000) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
PubChem CID71120000
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)N(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C20H37N/c1-9-10-18-19(14-16(4)13-15(2)3)21(8)12-11-17(5)20(18,6)7/h9-10,15-17H,11-14H2,1-8H3/b10-9-/t16?,17-/m1/s1
InChIKeySRLJTUXGDJBNNI-IHYDYHTHSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The IUPAC name of (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine (CID 71120000) is (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The canonical SMILES for (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine is C/C=C\C1=C(CC(C)CC(C)C)N(C)CC[C@@H](C)C1(C)C.
What is the InChIKey of (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The InChIKey is SRLJTUXGDJBNNI-IHYDYHTHSA-N. The full InChI is InChI=1S/C20H37N/c1-9-10-18-19(14-16(4)13-15(2)3)21(8)12-11-17(5)20(18,6)7/h9-10,15-17H,11-14H2,1-8H3/b10-9-/t16?,17-/m1/s1.
What are the key properties of (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
(4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine has a molecular weight of 291.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-(2,4-dimethylpentyl)-1,4,5,5-tetramethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71120000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).