2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine

C31H37FN2O2 — CID 18186406

IUPAC2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc2c(c1)CCCN(c1ccccc1F)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C31H37FN2O2/c1-22(29-10-5-6-18-33-29)36-25-14-12-23(13-15-25)20-31-27-17-16-26(35-2)21-24(27)8-7-19-34(31)30-11-4-3-9-28(30)32/h3-4,9,11-17,21-22,29,31,33H,5-8,10,18-20H2,1-2H3
InChIKeyWHVWJDFSEOCFBX-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.48
Rot. Bonds7

About 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine

2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 18186406) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID18186406
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCOc1ccc2c(c1)CCCN(c1ccccc1F)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C31H37FN2O2/c1-22(29-10-5-6-18-33-29)36-25-14-12-23(13-15-25)20-31-27-17-16-26(35-2)21-24(27)8-7-19-34(31)30-11-4-3-9-28(30)32/h3-4,9,11-17,21-22,29,31,33H,5-8,10,18-20H2,1-2H3
InChIKeyWHVWJDFSEOCFBX-UHFFFAOYSA-N
XLogP6.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 18186406) is 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine is COc1ccc2c(c1)CCCN(c1ccccc1F)C2Cc1ccc(OC(C)C2CCCCN2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is WHVWJDFSEOCFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-22(29-10-5-6-18-33-29)36-25-14-12-23(13-15-25)20-31-27-17-16-26(35-2)21-24(27)8-7-19-34(31)30-11-4-3-9-28(30)32/h3-4,9,11-17,21-22,29,31,33H,5-8,10,18-20H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 488.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 18186406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).