1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C29H32F2N2O2 — CID 69296445

IUPAC1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC(C(Cc2cc(F)cc(F)c2)N(CC2=CC=CCC2)Cc2ccccc2)C2CCCCN12
InChIInChI=1S/C29H32F2N2O2/c30-24-15-23(16-25(31)18-24)17-27(28-26-13-7-8-14-33(26)29(34)35-28)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-5,9-11,15-16,18,26-28H,6-8,12-14,17,19-20H2
InChIKeyYEGYWIYTMUWYEC-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.03
Rot. Bonds8

About 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 69296445) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID69296445
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC Name1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1OC(C(Cc2cc(F)cc(F)c2)N(CC2=CC=CCC2)Cc2ccccc2)C2CCCCN12
InChIInChI=1S/C29H32F2N2O2/c30-24-15-23(16-25(31)18-24)17-27(28-26-13-7-8-14-33(26)29(34)35-28)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-5,9-11,15-16,18,26-28H,6-8,12-14,17,19-20H2
InChIKeyYEGYWIYTMUWYEC-UHFFFAOYSA-N
XLogP6.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 69296445) is 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1OC(C(Cc2cc(F)cc(F)c2)N(CC2=CC=CCC2)Cc2ccccc2)C2CCCCN12.
What is the InChIKey of 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is YEGYWIYTMUWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c30-24-15-23(16-25(31)18-24)17-27(28-26-13-7-8-14-33(26)29(34)35-28)32(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-5,9-11,15-16,18,26-28H,6-8,12-14,17,19-20H2.
What are the key properties of 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 478.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[benzyl(cyclohexa-1,3-dien-1-ylmethyl)amino]-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 69296445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).