7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine

C23H31F2N — CID 123154189

IUPAC7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
SMILESCC=CCC(CC)C1CC(C)=CC=C(C2=CC(F)CC=C2F)C=CCN1
InChIInChI=1S/C23H31F2N/c1-4-6-8-18(5-2)23-15-17(3)10-11-19(9-7-14-26-23)21-16-20(24)12-13-22(21)25/h4,6-7,9-11,13,16,18,20,23,26H,5,8,12,14-15H2,1-3H3
InChIKeyKWFSMYOUKFLVLS-UHFFFAOYSA-N
MW359.50 g/mol
LogP6.29
Rot. Bonds5

About 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine

7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine (PubChem CID 123154189) has the molecular formula C23H31F2N and a molecular weight of 359.50 g/mol. Its IUPAC name is 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine.

Molecular Properties

Compound Name7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
PubChem CID123154189
Molecular FormulaC23H31F2N
Molecular Weight359.50 g/mol
Exact Mass359.24
IUPAC Name7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
SMILESCC=CCC(CC)C1CC(C)=CC=C(C2=CC(F)CC=C2F)C=CCN1
InChIInChI=1S/C23H31F2N/c1-4-6-8-18(5-2)23-15-17(3)10-11-19(9-7-14-26-23)21-16-20(24)12-13-22(21)25/h4,6-7,9-11,13,16,18,20,23,26H,5,8,12,14-15H2,1-3H3
InChIKeyKWFSMYOUKFLVLS-UHFFFAOYSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine?
The IUPAC name of 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine (CID 123154189) is 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine.
What is the SMILES notation for 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine?
The canonical SMILES for 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine is CC=CCC(CC)C1CC(C)=CC=C(C2=CC(F)CC=C2F)C=CCN1.
What is the InChIKey of 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine?
The InChIKey is KWFSMYOUKFLVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N/c1-4-6-8-18(5-2)23-15-17(3)10-11-19(9-7-14-26-23)21-16-20(24)12-13-22(21)25/h4,6-7,9-11,13,16,18,20,23,26H,5,8,12,14-15H2,1-3H3.
What are the key properties of 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine?
7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine has a molecular weight of 359.50 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,6-difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine is sourced from PubChem (CID 123154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).