7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline

C27H36FN — CID 145082629

IUPAC7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
SMILESCCC=CC(C)(CC)C1CC=C(F)C2=C1c1nccc(=C(C)C)c1=C(C)C2(C)C
InChIInChI=1S/C27H36FN/c1-9-11-15-27(8,10-2)20-12-13-21(28)24-23(20)25-22(18(5)26(24,6)7)19(17(3)4)14-16-29-25/h11,13-16,20H,9-10,12H2,1-8H3
InChIKeyKOTKNHPBUHXRNW-UHFFFAOYSA-N
MW393.59 g/mol
LogP6.49
Rot. Bonds4

About 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline

7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline (PubChem CID 145082629) has the molecular formula C27H36FN and a molecular weight of 393.59 g/mol. Its IUPAC name is 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline.

Molecular Properties

Compound Name7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
PubChem CID145082629
Molecular FormulaC27H36FN
Molecular Weight393.59 g/mol
Exact Mass393.28
IUPAC Name7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
SMILESCCC=CC(C)(CC)C1CC=C(F)C2=C1c1nccc(=C(C)C)c1=C(C)C2(C)C
InChIInChI=1S/C27H36FN/c1-9-11-15-27(8,10-2)20-12-13-21(28)24-23(20)25-22(18(5)26(24,6)7)19(17(3)4)14-16-29-25/h11,13-16,20H,9-10,12H2,1-8H3
InChIKeyKOTKNHPBUHXRNW-UHFFFAOYSA-N
XLogP6.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline with MolForge

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Related Compounds

(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6-trimethyl-9,10-dihydrobenzo[h]quinoline
CID 144427813
7-Fluoro-10-(3-fluorohept-4-en-3-yl)-5,6,6-trimethyl-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline
CID 144825847
(2Z,8E)-4-ethenyl-3,4-diethyl-2-ethylidene-8-(fluoromethylidene)-3-methyl-1,9-dimethylidenequinolizin-5-ium
CID 145678604
3-(1-But-1-enyl-2-ethylcyclopropyl)-6-fluoro-8,8,10,10-tetramethyl-15-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,9(16),11,13-hexaene
CID 155300341
4-(4-cyclobutylidenecyclohexyl)-2-[(Z)-3-fluoroprop-1-enyl]-3,4-dimethyl-3H-pyridine
CID 155419681
8-Methyl-6-(2,2,2-trifluoroethyl)-6,6a,7,8-tetrahydrobenzo[h]isoquinoline
CID 156544751
9-Fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
CID 156544819
(4Z)-10-(1-but-1-enyl-2-ethylcyclopropyl)-4-ethylidene-7-fluoro-5,6,6,8-tetramethyl-9,10-dihydrobenzo[h]quinoline
CID 156706395
(12Z)-3-but-1-enyl-12-ethylidene-7-fluoro-2,9,9-trimethyl-10-propan-2-yl-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),6,8(16),10,13-pentaene
CID 164913551
(6E,7E)-N-ethenyl-3-ethyl-2-fluoro-8-(2-fluoropropan-2-yl)-2-methyl-6-propylidenedeca-7,9-dien-5-imine
CID 166651414
4-(3,5-Dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
CID 166812448
4-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
CID 166812482

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline?
The IUPAC name of 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline (CID 145082629) is 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline.
What is the SMILES notation for 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline?
The canonical SMILES for 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline is CCC=CC(C)(CC)C1CC=C(F)C2=C1c1nccc(=C(C)C)c1=C(C)C2(C)C.
What is the InChIKey of 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline?
The InChIKey is KOTKNHPBUHXRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN/c1-9-11-15-27(8,10-2)20-12-13-21(28)24-23(20)25-22(18(5)26(24,6)7)19(17(3)4)14-16-29-25/h11,13-16,20H,9-10,12H2,1-8H3.
What are the key properties of 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline?
7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline has a molecular weight of 393.59 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5,6,6-trimethyl-10-(3-methylhept-4-en-3-yl)-4-propan-2-ylidene-9,10-dihydrobenzo[h]quinoline is sourced from PubChem (CID 145082629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).