1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine

C25H31NO3 — CID 12686505

IUPAC1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCOc1cc2c(cc1OC)C(CCN1CC=C(c3ccccc3)CC1)OCCC2
InChIInChI=1S/C25H31NO3/c1-27-24-17-21-9-6-16-29-23(22(21)18-25(24)28-2)12-15-26-13-10-20(11-14-26)19-7-4-3-5-8-19/h3-5,7-8,10,17-18,23H,6,9,11-16H2,1-2H3
InChIKeyPWDAYIHFJVRFMX-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.89
Rot. Bonds6

About 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 12686505) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID12686505
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCOc1cc2c(cc1OC)C(CCN1CC=C(c3ccccc3)CC1)OCCC2
InChIInChI=1S/C25H31NO3/c1-27-24-17-21-9-6-16-29-23(22(21)18-25(24)28-2)12-15-26-13-10-20(11-14-26)19-7-4-3-5-8-19/h3-5,7-8,10,17-18,23H,6,9,11-16H2,1-2H3
InChIKeyPWDAYIHFJVRFMX-UHFFFAOYSA-N
XLogP4.89
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine (CID 12686505) is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine is COc1cc2c(cc1OC)C(CCN1CC=C(c3ccccc3)CC1)OCCC2.
What is the InChIKey of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is PWDAYIHFJVRFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-27-24-17-21-9-6-16-29-23(22(21)18-25(24)28-2)12-15-26-13-10-20(11-14-26)19-7-4-3-5-8-19/h3-5,7-8,10,17-18,23H,6,9,11-16H2,1-2H3.
What are the key properties of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine?
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 393.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 12686505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).