(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

C18H20N2O3 — CID 10403238

IUPAC(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESCc1cc2c(c(=O)o1)[C@@H]1NO[C@@H](C)[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-11-8-15-16(18(21)22-11)17-14(12(2)23-19-17)10-20(15)9-13-6-4-3-5-7-13/h3-8,12,14,17,19H,9-10H2,1-2H3/t12-,14-,17+/m0/s1
InChIKeyBCESEUDFSVPBKD-RVSPLBMKSA-N
MW312.37 g/mol
LogP2.55
Rot. Bonds2

About (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one

(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (PubChem CID 10403238) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.

Molecular Properties

Compound Name(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
PubChem CID10403238
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one
SMILESCc1cc2c(c(=O)o1)[C@@H]1NO[C@@H](C)[C@@H]1CN2Cc1ccccc1
InChIInChI=1S/C18H20N2O3/c1-11-8-15-16(18(21)22-11)17-14(12(2)23-19-17)10-20(15)9-13-6-4-3-5-7-13/h3-8,12,14,17,19H,9-10H2,1-2H3/t12-,14-,17+/m0/s1
InChIKeyBCESEUDFSVPBKD-RVSPLBMKSA-N
XLogP2.55
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one with MolForge

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Related Compounds

ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134924965
ethyl (2R,4R,5R,6R)-8-benzyl-3,11-dimethyl-13-oxo-5-phenyl-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 102013692
(5aS,9aS)-5-benzyl-9a-chloro-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]quinoline-1,10-dione
CID 102150813
1-benzyl-5-(3,4-dimethylphenyl)-1,3-diazinan-2-one
CID 59057342
(5S)-3-benzyl-5-methyl-1,3-oxazinan-2-one
CID 122420073
(3R)-1-benzyl-3-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 15437709
8-benzyl-5-(4-ethylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188004
8-fluoro-5-[(4-methylphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187113
(3R)-1-benzyl-4-fluoro-3-methyl-2,3-dihydroindole
CID 135054757
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
4-benzyl-6-methylthiomorpholin-3-one
CID 10560956
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The IUPAC name of (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one (CID 10403238) is (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one.
What is the SMILES notation for (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The canonical SMILES for (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is Cc1cc2c(c(=O)o1)[C@@H]1NO[C@@H](C)[C@@H]1CN2Cc1ccccc1.
What is the InChIKey of (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
The InChIKey is BCESEUDFSVPBKD-RVSPLBMKSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-8-15-16(18(21)22-11)17-14(12(2)23-19-17)10-20(15)9-13-6-4-3-5-7-13/h3-8,12,14,17,19H,9-10H2,1-2H3/t12-,14-,17+/m0/s1.
What are the key properties of (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one?
(2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one has a molecular weight of 312.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-8-benzyl-5,11-dimethyl-4,12-dioxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-13-one is sourced from PubChem (CID 10403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).