(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C29H30F2N2O2 — CID 58622432

IUPAC(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1O[C@@H]([C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CCCCN12
InChIInChI=1S/C29H30F2N2O2/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/h1-6,9-12,15-16,18,26-28H,7-8,13-14,17,19-20H2/t26-,27-,28+/m0/s1
InChIKeyRZFBMKKDEXFCJT-HZFUHODCSA-N
MW476.57 g/mol
LogP5.95
Rot. Bonds8

About (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 58622432) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID58622432
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1O[C@@H]([C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CCCCN12
InChIInChI=1S/C29H30F2N2O2/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/h1-6,9-12,15-16,18,26-28H,7-8,13-14,17,19-20H2/t26-,27-,28+/m0/s1
InChIKeyRZFBMKKDEXFCJT-HZFUHODCSA-N
XLogP5.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-[(1S)-1-(dibenzylamino)-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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Related Compounds

5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-isopropyl-oxazolidin-2-one
CID 76072440
3-Allyl-5-(4-benzhydryl-piperazin-1-ylmethyl)-oxazolidin-2-one
CID 76072441
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclopropyl-oxazolidin-2-one
CID 76072443
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-cyclobutyl-oxazolidin-2-one
CID 76072471
(5R)-5-[[benzyl-[(3,4-difluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 24752749
(5R)-5-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 24752750
(4S)-3-[2-(2,5-difluorophenyl)prop-2-enyl]-4-ethenyl-4-phenyl-1,3-oxazolidin-2-one
CID 134951393
(5S,10bS)-9-fluoro-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 164675901
(4R,5S)-3,4-dibenzyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998255
(4R,5S)-3-benzyl-4-phenyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998256
3-Benzyl-8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 9805684
(5R,7aS)-7-(2,5-difluorophenyl)-5-phenyl-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11483801

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-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 (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 58622432) is (1S,8aS)-1-[(1S)-1-(dibenzylamino)-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 (1S,8aS)-1-[(1S)-1-(dibenzylamino)-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 (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1O[C@@H]([C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CCCCN12.
What is the InChIKey of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is RZFBMKKDEXFCJT-HZFUHODCSA-N. The full InChI is InChI=1S/C29H30F2N2O2/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/h1-6,9-12,15-16,18,26-28H,7-8,13-14,17,19-20H2/t26-,27-,28+/m0/s1.
What are the key properties of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-[(1S)-1-(dibenzylamino)-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 476.57 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-[(1S)-1-(dibenzylamino)-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 58622432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).