(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one

C15H19NO2 — CID 10729053

IUPAC(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
SMILESC[C@]12CCCCC(=O)N1[C@H](c1ccccc1)CO2
InChIInChI=1S/C15H19NO2/c1-15-10-6-5-9-14(17)16(15)13(11-18-15)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyDCHVVABSGKPXCX-ZFWWWQNUSA-N
MW245.32 g/mol
LogP2.88
Rot. Bonds1

About (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one

(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one (PubChem CID 10729053) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one.

Molecular Properties

Compound Name(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
PubChem CID10729053
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
SMILESC[C@]12CCCCC(=O)N1[C@H](c1ccccc1)CO2
InChIInChI=1S/C15H19NO2/c1-15-10-6-5-9-14(17)16(15)13(11-18-15)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyDCHVVABSGKPXCX-ZFWWWQNUSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688
(3S,8aR)-8a-methyl-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 10512968
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220
(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
(2R,3S,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 928750
(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102024515
(2R,3R,3'S,7'aR)-7'a-methyl-2,3'-diphenylspiro[1,2-dihydroindole-3,6'-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole]-5'-one
CID 102430692
(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11022657
(4R,8aR)-4,8a-diphenyl-3,4,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,6-dione
CID 102505304
(3R,8R,8aS)-6,6,8-triethyl-8a-methyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522556
(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
CID 25229189
(2R,5R)-2-methyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
CID 11439257

Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one?
The IUPAC name of (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one (CID 10729053) is (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one.
What is the SMILES notation for (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one?
The canonical SMILES for (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one is C[C@]12CCCCC(=O)N1[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one?
The InChIKey is DCHVVABSGKPXCX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15-10-6-5-9-14(17)16(15)13(11-18-15)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one?
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one has a molecular weight of 245.32 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one is sourced from PubChem (CID 10729053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).