(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one

C21H28N2O2 — CID 11013249

IUPAC(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one
SMILESC[C@H](C1CCCCC1)N1[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(C)[C@@H]21
InChIInChI=1S/C21H28N2O2/c1-14(15-9-5-3-6-10-15)22-18-19(22)21(2)23(20(18)24)17(13-25-21)16-11-7-4-8-12-16/h4,7-8,11-12,14-15,17-19H,3,5-6,9-10,13H2,1-2H3/t14-,17-,18+,19-,21-,22?/m1/s1
InChIKeyXDGABOIQEJQSKM-RZHHWACASA-N
MW340.47 g/mol
LogP3.34
Rot. Bonds3

About (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one

(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 11013249) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID11013249
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one
SMILESC[C@H](C1CCCCC1)N1[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(C)[C@@H]21
InChIInChI=1S/C21H28N2O2/c1-14(15-9-5-3-6-10-15)22-18-19(22)21(2)23(20(18)24)17(13-25-21)16-11-7-4-8-12-16/h4,7-8,11-12,14-15,17-19H,3,5-6,9-10,13H2,1-2H3/t14-,17-,18+,19-,21-,22?/m1/s1
InChIKeyXDGABOIQEJQSKM-RZHHWACASA-N
XLogP3.34
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
CID 98550157
(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,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
6-(1-cyclopentylethyl)-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83263091
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053
(2R,3R,3'S,7'aR)-2-(furan-3-yl)-7'a-methyl-3'-phenylspiro[1,2-dihydroindole-3,6'-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole]-5'-one
CID 102430690
(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
(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
(1R,2R,5S,8R)-8-bromo-2-methyl-5-phenyl-10-[(1R)-1-phenylethyl]-3-oxa-6,10-diazatricyclo[6.3.0.02,6]undecan-7-one
CID 10599265
(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11022657
(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one
CID 10545042

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one (CID 11013249) is (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one is C[C@H](C1CCCCC1)N1[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(C)[C@@H]21.
What is the InChIKey of (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is XDGABOIQEJQSKM-RZHHWACASA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(15-9-5-3-6-10-15)22-18-19(22)21(2)23(20(18)24)17(13-25-21)16-11-7-4-8-12-16/h4,7-8,11-12,14-15,17-19H,3,5-6,9-10,13H2,1-2H3/t14-,17-,18+,19-,21-,22?/m1/s1.
What are the key properties of (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one?
(1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 340.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S)-3-[(1R)-1-cyclohexylethyl]-1-methyl-7-phenyl-9-oxa-3,6-diazatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 11013249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).