(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C14H14N2O2 — CID 10538108

IUPAC(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CNC3=CC2=O
InChIInChI=1S/C14H14N2O2/c1-6-11(7(2)17)12-13(16-6)9(18)3-10-14(12)4-8(14)5-15-10/h3,8,15-16H,4-5H2,1-2H3/t8-,14+/m1/s1
InChIKeyFLRHYRZIGZGCJC-CLAHSXSESA-N
MW242.28 g/mol
LogP1.47
Rot. Bonds1

About (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 10538108) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID10538108
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CNC3=CC2=O
InChIInChI=1S/C14H14N2O2/c1-6-11(7(2)17)12-13(16-6)9(18)3-10-14(12)4-8(14)5-15-10/h3,8,15-16H,4-5H2,1-2H3/t8-,14+/m1/s1
InChIKeyFLRHYRZIGZGCJC-CLAHSXSESA-N
XLogP1.47
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 10538108) is (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is CC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CNC3=CC2=O.
What is the InChIKey of (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is FLRHYRZIGZGCJC-CLAHSXSESA-N. The full InChI is InChI=1S/C14H14N2O2/c1-6-11(7(2)17)12-13(16-6)9(18)3-10-14(12)4-8(14)5-15-10/h3,8,15-16H,4-5H2,1-2H3/t8-,14+/m1/s1.
What are the key properties of (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
(1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 242.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3-acetyl-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 10538108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).