(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene

C15H19NO3 — CID 3038696

IUPAC(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene
SMILESCOc1cc2c3c(c1OC)[C@@H]1O[C@@H]1C[C@@H]3N(C)CC2
InChIInChI=1S/C15H19NO3/c1-16-5-4-8-6-10(17-2)14(18-3)13-12(8)9(16)7-11-15(13)19-11/h6,9,11,15H,4-5,7H2,1-3H3/t9-,11+,15+/m0/s1
InChIKeyJWLCFWVVSYSILG-ZVWUFJHRSA-N
MW261.32 g/mol
LogP2.08
Rot. Bonds2

About (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene

(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene (PubChem CID 3038696) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene.

Molecular Properties

Compound Name(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene
PubChem CID3038696
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene
SMILESCOc1cc2c3c(c1OC)[C@@H]1O[C@@H]1C[C@@H]3N(C)CC2
InChIInChI=1S/C15H19NO3/c1-16-5-4-8-6-10(17-2)14(18-3)13-12(8)9(16)7-11-15(13)19-11/h6,9,11,15H,4-5,7H2,1-3H3/t9-,11+,15+/m0/s1
InChIKeyJWLCFWVVSYSILG-ZVWUFJHRSA-N
XLogP2.08
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene?
The IUPAC name of (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene (CID 3038696) is (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene.
What is the SMILES notation for (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene?
The canonical SMILES for (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene is COc1cc2c3c(c1OC)[C@@H]1O[C@@H]1C[C@@H]3N(C)CC2.
What is the InChIKey of (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene?
The InChIKey is JWLCFWVVSYSILG-ZVWUFJHRSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-5-4-8-6-10(17-2)14(18-3)13-12(8)9(16)7-11-15(13)19-11/h6,9,11,15H,4-5,7H2,1-3H3/t9-,11+,15+/m0/s1.
What are the key properties of (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene?
(1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene has a molecular weight of 261.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12R)-7,8-dimethoxy-2-methyl-11-oxa-2-azatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-triene is sourced from PubChem (CID 3038696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).