7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine

C30H38F3N — CID 162588565

IUPAC7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
SMILESC=C1C(/C(C)=C/C)C(C)(C)C2=CC=C(C(F)(F)F)CC2=C2C=CC(CCC3(C)CCCC3)=CN12
InChIInChI=1S/C30H38F3N/c1-7-20(2)27-21(3)34-19-22(14-17-29(6)15-8-9-16-29)10-13-26(34)24-18-23(30(31,32)33)11-12-25(24)28(27,4)5/h7,10-13,19,27H,3,8-9,14-18H2,1-2,4-6H3/b20-7+
InChIKeyLNWMIHDBVQMSGH-IFRROFPPSA-N
MW469.64 g/mol
LogP9.31
Rot. Bonds4

About 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine

7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine (PubChem CID 162588565) has the molecular formula C30H38F3N and a molecular weight of 469.64 g/mol. Its IUPAC name is 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine.

Molecular Properties

Compound Name7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
PubChem CID162588565
Molecular FormulaC30H38F3N
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC Name7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
SMILESC=C1C(/C(C)=C/C)C(C)(C)C2=CC=C(C(F)(F)F)CC2=C2C=CC(CCC3(C)CCCC3)=CN12
InChIInChI=1S/C30H38F3N/c1-7-20(2)27-21(3)34-19-22(14-17-29(6)15-8-9-16-29)10-13-26(34)24-18-23(30(31,32)33)11-12-25(24)28(27,4)5/h7,10-13,19,27H,3,8-9,14-18H2,1-2,4-6H3/b20-7+
InChIKeyLNWMIHDBVQMSGH-IFRROFPPSA-N
XLogP9.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine?
The IUPAC name of 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine (CID 162588565) is 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine.
What is the SMILES notation for 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine?
The canonical SMILES for 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine is C=C1C(/C(C)=C/C)C(C)(C)C2=CC=C(C(F)(F)F)CC2=C2C=CC(CCC3(C)CCCC3)=CN12.
What is the InChIKey of 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine?
The InChIKey is LNWMIHDBVQMSGH-IFRROFPPSA-N. The full InChI is InChI=1S/C30H38F3N/c1-7-20(2)27-21(3)34-19-22(14-17-29(6)15-8-9-16-29)10-13-26(34)24-18-23(30(31,32)33)11-12-25(24)28(27,4)5/h7,10-13,19,27H,3,8-9,14-18H2,1-2,4-6H3/b20-7+.
What are the key properties of 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine?
7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine has a molecular weight of 469.64 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine is sourced from PubChem (CID 162588565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).