2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C28H29FN2 — CID 139636097

IUPAC2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFc1ccc(-c2cc(C3=CCN(Cc4ccccc4)CC3)nc3c2CCCCC3)cc1
InChIInChI=1S/C28H29FN2/c29-24-13-11-22(12-14-24)26-19-28(30-27-10-6-2-5-9-25(26)27)23-15-17-31(18-16-23)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16-18,20H2
InChIKeyOEPGDQKJDWCOLK-UHFFFAOYSA-N
MW412.55 g/mol
LogP6.45
Rot. Bonds4

About 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 139636097) has the molecular formula C28H29FN2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID139636097
Molecular FormulaC28H29FN2
Molecular Weight412.55 g/mol
Exact Mass412.23
IUPAC Name2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFc1ccc(-c2cc(C3=CCN(Cc4ccccc4)CC3)nc3c2CCCCC3)cc1
InChIInChI=1S/C28H29FN2/c29-24-13-11-22(12-14-24)26-19-28(30-27-10-6-2-5-9-25(26)27)23-15-17-31(18-16-23)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16-18,20H2
InChIKeyOEPGDQKJDWCOLK-UHFFFAOYSA-N
XLogP6.45
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 139636097) is 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is Fc1ccc(-c2cc(C3=CCN(Cc4ccccc4)CC3)nc3c2CCCCC3)cc1.
What is the InChIKey of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is OEPGDQKJDWCOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2/c29-24-13-11-22(12-14-24)26-19-28(30-27-10-6-2-5-9-25(26)27)23-15-17-31(18-16-23)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16-18,20H2.
What are the key properties of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 412.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 139636097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).