(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one

C16H20N2O — CID 7069204

IUPAC(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one
SMILESC[C@@]12CCCC[C@]13NC(=O)CCN3c1ccccc12
InChIInChI=1S/C16H20N2O/c1-15-9-4-5-10-16(15)17-14(19)8-11-18(16)13-7-3-2-6-12(13)15/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,19)/t15-,16+/m0/s1
InChIKeyOFQFGAACEWFNCU-JKSUJKDBSA-N
MW256.35 g/mol
LogP2.55
Rot. Bonds

About (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one

(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one (PubChem CID 7069204) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one.

Molecular Properties

Compound Name(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one
PubChem CID7069204
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one
SMILESC[C@@]12CCCC[C@]13NC(=O)CCN3c1ccccc12
InChIInChI=1S/C16H20N2O/c1-15-9-4-5-10-16(15)17-14(19)8-11-18(16)13-7-3-2-6-12(13)15/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,19)/t15-,16+/m0/s1
InChIKeyOFQFGAACEWFNCU-JKSUJKDBSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one?
The IUPAC name of (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one (CID 7069204) is (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one.
What is the SMILES notation for (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one?
The canonical SMILES for (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one is C[C@@]12CCCC[C@]13NC(=O)CCN3c1ccccc12.
What is the InChIKey of (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one?
The InChIKey is OFQFGAACEWFNCU-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20N2O/c1-15-9-4-5-10-16(15)17-14(19)8-11-18(16)13-7-3-2-6-12(13)15/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,19)/t15-,16+/m0/s1.
What are the key properties of (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one?
(1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one has a molecular weight of 256.35 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-13-methyl-2,6-diazatetracyclo[11.4.0.01,6.07,12]heptadeca-7,9,11-trien-3-one is sourced from PubChem (CID 7069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).