(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one

C18H17NO2 — CID 134957694

IUPAC(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc2c(c1)C(=O)N[C@@H]1[C@H]2[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-18(11-6-4-3-5-7-11)15-13-9-8-12(21-2)10-14(13)17(20)19-16(15)18/h3-10,15-16H,1-2H3,(H,19,20)/t15-,16+,18+/m0/s1
InChIKeyLNGVSTMYGWIXNX-LZLYRXPVSA-N
MW279.34 g/mol
LogP2.86
Rot. Bonds2

About (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one

(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one (PubChem CID 134957694) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one
PubChem CID134957694
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc2c(c1)C(=O)N[C@@H]1[C@H]2[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-18(11-6-4-3-5-7-11)15-13-9-8-12(21-2)10-14(13)17(20)19-16(15)18/h3-10,15-16H,1-2H3,(H,19,20)/t15-,16+,18+/m0/s1
InChIKeyLNGVSTMYGWIXNX-LZLYRXPVSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one?
The IUPAC name of (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one (CID 134957694) is (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one?
The canonical SMILES for (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one is COc1ccc2c(c1)C(=O)N[C@@H]1[C@H]2[C@@]1(C)c1ccccc1.
What is the InChIKey of (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one?
The InChIKey is LNGVSTMYGWIXNX-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(11-6-4-3-5-7-11)15-13-9-8-12(21-2)10-14(13)17(20)19-16(15)18/h3-10,15-16H,1-2H3,(H,19,20)/t15-,16+,18+/m0/s1.
What are the key properties of (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one?
(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one has a molecular weight of 279.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 134957694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).