(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one

C16H22N2O — CID 134856070

IUPAC(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one
SMILESCN1CC2CN3C[C@@H]4C=CC=C[C@H]4C[C@H]3[C@H](C1)C2=O
InChIInChI=1S/C16H22N2O/c1-17-7-13-9-18-8-12-5-3-2-4-11(12)6-15(18)14(10-17)16(13)19/h2-5,11-15H,6-10H2,1H3/t11-,12-,13?,14-,15-/m0/s1
InChIKeyANDKYPOKYFVVRP-CMTGQMGJSA-N
MW258.36 g/mol
LogP1.18
Rot. Bonds

About (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one

(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one (PubChem CID 134856070) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one.

Molecular Properties

Compound Name(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one
PubChem CID134856070
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one
SMILESCN1CC2CN3C[C@@H]4C=CC=C[C@H]4C[C@H]3[C@H](C1)C2=O
InChIInChI=1S/C16H22N2O/c1-17-7-13-9-18-8-12-5-3-2-4-11(12)6-15(18)14(10-17)16(13)19/h2-5,11-15H,6-10H2,1H3/t11-,12-,13?,14-,15-/m0/s1
InChIKeyANDKYPOKYFVVRP-CMTGQMGJSA-N
XLogP1.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one?
The IUPAC name of (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one (CID 134856070) is (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one.
What is the SMILES notation for (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one?
The canonical SMILES for (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one is CN1CC2CN3C[C@@H]4C=CC=C[C@H]4C[C@H]3[C@H](C1)C2=O.
What is the InChIKey of (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one?
The InChIKey is ANDKYPOKYFVVRP-CMTGQMGJSA-N. The full InChI is InChI=1S/C16H22N2O/c1-17-7-13-9-18-8-12-5-3-2-4-11(12)6-15(18)14(10-17)16(13)19/h2-5,11-15H,6-10H2,1H3/t11-,12-,13?,14-,15-/m0/s1.
What are the key properties of (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one?
(1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one has a molecular weight of 258.36 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,9R)-15-methyl-11,15-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-5,7-dien-17-one is sourced from PubChem (CID 134856070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).