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

C32H36F2N2O2 — CID 91226082

IUPAC(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)N(Cc3ccccc3)Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C32H36F2N2O2/c1-2-9-23-14-15-36-30(18-23)31(38-32(36)37)29(19-26-16-27(33)20-28(34)17-26)35(21-24-10-5-3-6-11-24)22-25-12-7-4-8-13-25/h3-8,10-13,16-17,20,23,29-31H,2,9,14-15,18-19,21-22H2,1H3/t23?,29-,30-,31-/m0/s1
InChIKeyUEVZLZDUTMUUQN-JBHINPNHSA-N
MW518.65 g/mol
LogP6.98
Rot. Bonds10

About (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 91226082) has the molecular formula C32H36F2N2O2 and a molecular weight of 518.65 g/mol. Its IUPAC name is (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID91226082
Molecular FormulaC32H36F2N2O2
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name(1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)N(Cc3ccccc3)Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C32H36F2N2O2/c1-2-9-23-14-15-36-30(18-23)31(38-32(36)37)29(19-26-16-27(33)20-28(34)17-26)35(21-24-10-5-3-6-11-24)22-25-12-7-4-8-13-25/h3-8,10-13,16-17,20,23,29-31H,2,9,14-15,18-19,21-22H2,1H3/t23?,29-,30-,31-/m0/s1
InChIKeyUEVZLZDUTMUUQN-JBHINPNHSA-N
XLogP6.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R,5S)-3,4-dibenzyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 100998255
(4S)-4-(3,4-difluorophenyl)-3-(5-spiro[fluorene-9,4'-piperidine]-1'-ylpentyl)-1,3-oxazolidin-2-one
CID 12041103
4-(3,4-Difluorophenyl)-3-(6-spiro[fluorene-9,4'-piperidine]-1'-ylhexyl)-1,3-oxazolidin-2-one
CID 18740746
4-(3,4-Difluorophenyl)-3-(5-spiro[fluorene-9,4'-piperidine]-1'-ylpentyl)-1,3-oxazolidin-2-one
CID 22463984
5-[(4-Fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
CID 53644714
tert-butyl 2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 57486698
tert-butyl (2R)-4-benzyl-2-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]piperazine-1-carboxylate
CID 57880922
(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
tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-methylpyrrolidine-1-carboxylate
CID 59167909
tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 59438599
(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 59757757
(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 59757761

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 91226082) is (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-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]-7-propyl-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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)N(Cc3ccccc3)Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is UEVZLZDUTMUUQN-JBHINPNHSA-N. The full InChI is InChI=1S/C32H36F2N2O2/c1-2-9-23-14-15-36-30(18-23)31(38-32(36)37)29(19-26-16-27(33)20-28(34)17-26)35(21-24-10-5-3-6-11-24)22-25-12-7-4-8-13-25/h3-8,10-13,16-17,20,23,29-31H,2,9,14-15,18-19,21-22H2,1H3/t23?,29-,30-,31-/m0/s1.
What are the key properties of (1S,8aS)-1-[(1S)-1-(dibenzylamino)-2-(3,5-difluorophenyl)ethyl]-7-propyl-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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 518.65 g/mol, XLogP of 6.98, 10 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]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 91226082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).