(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine

C20H22FN — CID 134172855

IUPAC(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine
SMILES[H]/N=C1\CCC/C2=C/C=C(/CC3C=CC=C(F)C3C)CC#CC21
InChIInChI=1S/C20H22FN/c1-14-17(7-3-9-19(14)21)13-15-5-2-8-18-16(12-11-15)6-4-10-20(18)22/h3,7,9,11-12,14,17-18,22H,4-6,10,13H2,1H3/b15-11+,16-12-,22-20+
InChIKeyZYDBHKVJOVYQNH-HLUUUYRLSA-N
MW295.40 g/mol
LogP5.13
Rot. Bonds2

About (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine

(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine (PubChem CID 134172855) has the molecular formula C20H22FN and a molecular weight of 295.40 g/mol. Its IUPAC name is (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine.

Molecular Properties

Compound Name(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine
PubChem CID134172855
Molecular FormulaC20H22FN
Molecular Weight295.40 g/mol
Exact Mass295.17
IUPAC Name(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine
SMILES[H]/N=C1\CCC/C2=C/C=C(/CC3C=CC=C(F)C3C)CC#CC21
InChIInChI=1S/C20H22FN/c1-14-17(7-3-9-19(14)21)13-15-5-2-8-18-16(12-11-15)6-4-10-20(18)22/h3,7,9,11-12,14,17-18,22H,4-6,10,13H2,1H3/b15-11+,16-12-,22-20+
InChIKeyZYDBHKVJOVYQNH-HLUUUYRLSA-N
XLogP5.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine?
The IUPAC name of (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine (CID 134172855) is (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine.
What is the SMILES notation for (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine?
The canonical SMILES for (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine is [H]/N=C1\CCC/C2=C/C=C(/CC3C=CC=C(F)C3C)CC#CC21.
What is the InChIKey of (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine?
The InChIKey is ZYDBHKVJOVYQNH-HLUUUYRLSA-N. The full InChI is InChI=1S/C20H22FN/c1-14-17(7-3-9-19(14)21)13-15-5-2-8-18-16(12-11-15)6-4-10-20(18)22/h3,7,9,11-12,14,17-18,22H,4-6,10,13H2,1H3/b15-11+,16-12-,22-20+.
What are the key properties of (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine?
(4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine has a molecular weight of 295.40 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ,6Z)-7-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-9,10-didehydro-3,4,8,10a-tetrahydro-2H-benzo[8]annulen-1-imine is sourced from PubChem (CID 134172855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).