N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine

C23H38FNO — CID 138493915

IUPACN-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine
SMILESC=C(C)C(/C=C\C1=C(C)CCC2C[C@@H](CCCNCC)CCC2O1)CF
InChIInChI=1S/C23H38FNO/c1-5-25-14-6-7-19-9-12-23-20(15-19)10-8-18(4)22(26-23)13-11-21(16-24)17(2)3/h11,13,19-21,23,25H,2,5-10,12,14-16H2,1,3-4H3/b13-11-/t19-,20?,21?,23?/m0/s1
InChIKeySFYJVLRYCYWSKU-WJLFAPIDSA-N
MW363.56 g/mol
LogP5.96
Rot. Bonds9

About N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine

N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine (PubChem CID 138493915) has the molecular formula C23H38FNO and a molecular weight of 363.56 g/mol. Its IUPAC name is N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine
PubChem CID138493915
Molecular FormulaC23H38FNO
Molecular Weight363.56 g/mol
Exact Mass363.29
IUPAC NameN-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine
SMILESC=C(C)C(/C=C\C1=C(C)CCC2C[C@@H](CCCNCC)CCC2O1)CF
InChIInChI=1S/C23H38FNO/c1-5-25-14-6-7-19-9-12-23-20(15-19)10-8-18(4)22(26-23)13-11-21(16-24)17(2)3/h11,13,19-21,23,25H,2,5-10,12,14-16H2,1,3-4H3/b13-11-/t19-,20?,21?,23?/m0/s1
InChIKeySFYJVLRYCYWSKU-WJLFAPIDSA-N
XLogP5.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine with MolForge

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Related Compounds

5-[(6E)-6-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4-dienoxy]nona-6,8-dienyl]-2-methylpiperidine
CID 139459237
(E)-2-[(Z)-3-(1-cyclohexylethenoxy)prop-1-enyl]-N-[6-[(3E)-hexa-1,3-dien-3-yl]oxyhexyl]pent-2-en-1-amine
CID 144925486

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine?
The IUPAC name of N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine (CID 138493915) is N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine is C=C(C)C(/C=C\C1=C(C)CCC2C[C@@H](CCCNCC)CCC2O1)CF.
What is the InChIKey of N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine?
The InChIKey is SFYJVLRYCYWSKU-WJLFAPIDSA-N. The full InChI is InChI=1S/C23H38FNO/c1-5-25-14-6-7-19-9-12-23-20(15-19)10-8-18(4)22(26-23)13-11-21(16-24)17(2)3/h11,13,19-21,23,25H,2,5-10,12,14-16H2,1,3-4H3/b13-11-/t19-,20?,21?,23?/m0/s1.
What are the key properties of N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine?
N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine has a molecular weight of 363.56 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(7S)-2-[(1Z)-3-(fluoromethyl)-4-methylpenta-1,4-dienyl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1-benzoxepin-7-yl]propan-1-amine is sourced from PubChem (CID 138493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).