7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine

C24H28N2O2 — CID 137321148

IUPAC7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine
SMILESCOc1cccc(OCc2cc(C)ccn2)c1C1=CC2CCNCCC2C=C1
InChIInChI=1S/C24H28N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,18-19,25H,9-12,16H2,1-2H3
InChIKeyCQLSAYKHANAIMX-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.55
Rot. Bonds5

About 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine

7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine (PubChem CID 137321148) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine
PubChem CID137321148
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine
SMILESCOc1cccc(OCc2cc(C)ccn2)c1C1=CC2CCNCCC2C=C1
InChIInChI=1S/C24H28N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,18-19,25H,9-12,16H2,1-2H3
InChIKeyCQLSAYKHANAIMX-UHFFFAOYSA-N
XLogP4.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine?
The IUPAC name of 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine (CID 137321148) is 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine?
The canonical SMILES for 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine is COc1cccc(OCc2cc(C)ccn2)c1C1=CC2CCNCCC2C=C1.
What is the InChIKey of 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine?
The InChIKey is CQLSAYKHANAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,18-19,25H,9-12,16H2,1-2H3.
What are the key properties of 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine?
7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine has a molecular weight of 376.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-6-[(4-methyl-2-pyridinyl)methoxy]phenyl]-2,3,4,5,5a,9a-hexahydro-1H-3-benzazepine is sourced from PubChem (CID 137321148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).