(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one

C15H18N2O — CID 102174177

IUPAC(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one
SMILESO=C1C=CC[C@@H]2[C@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1-3,7-9,11-13,15H,4-6,10H2/t11-,12+,13+,15-/m0/s1
InChIKeyJELULWJOLQGHIR-JLNYLFASSA-N
MW242.32 g/mol
LogP1.89
Rot. Bonds

About (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one

(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one (PubChem CID 102174177) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one
PubChem CID102174177
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one
SMILESO=C1C=CC[C@@H]2[C@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1-3,7-9,11-13,15H,4-6,10H2/t11-,12+,13+,15-/m0/s1
InChIKeyJELULWJOLQGHIR-JLNYLFASSA-N
XLogP1.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one?
The IUPAC name of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one (CID 102174177) is (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one?
The canonical SMILES for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one is O=C1C=CC[C@@H]2[C@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one?
The InChIKey is JELULWJOLQGHIR-JLNYLFASSA-N. The full InChI is InChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1-3,7-9,11-13,15H,4-6,10H2/t11-,12+,13+,15-/m0/s1.
What are the key properties of (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one?
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one has a molecular weight of 242.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-trien-6-one is sourced from PubChem (CID 102174177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).