(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene

C14H18N2O — CID 132918335

IUPAC(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCC[C@H]1CN[C@@H]3N2
InChIInChI=1S/C14H18N2O/c1-17-10-4-5-12-11(7-10)14-6-2-3-9(14)8-15-13(14)16-12/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3/t9-,13+,14-/m0/s1
InChIKeyYGXILJLTZGTSGF-FZZIBODNSA-N
MW230.31 g/mol
LogP2.09
Rot. Bonds1

About (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene

(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene (PubChem CID 132918335) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene
PubChem CID132918335
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCC[C@H]1CN[C@@H]3N2
InChIInChI=1S/C14H18N2O/c1-17-10-4-5-12-11(7-10)14-6-2-3-9(14)8-15-13(14)16-12/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3/t9-,13+,14-/m0/s1
InChIKeyYGXILJLTZGTSGF-FZZIBODNSA-N
XLogP2.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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CID 112513028
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CID 79375065
4',4'-difluoro-5-methoxyspiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 106701810
6-methoxy-1-pyridin-4-ylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 82304474
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CID 69280200
5-methoxy-3-methyl-3-(1-methylpiperidin-4-yl)-1,2-dihydroindole
CID 169244448
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene (CID 132918335) is (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@]13CCC[C@H]1CN[C@@H]3N2.
What is the InChIKey of (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is YGXILJLTZGTSGF-FZZIBODNSA-N. The full InChI is InChI=1S/C14H18N2O/c1-17-10-4-5-12-11(7-10)14-6-2-3-9(14)8-15-13(14)16-12/h4-5,7,9,13,15-16H,2-3,6,8H2,1H3/t9-,13+,14-/m0/s1.
What are the key properties of (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene?
(1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 230.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-4-methoxy-8,10-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 132918335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).