(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C13H14N2O — CID 59654896

IUPAC(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1[C@@]13C[C@@H]1C(C)NC3=CC2=O
InChIInChI=1S/C13H14N2O/c1-6-5-14-12-9(16)3-10-13(11(6)12)4-8(13)7(2)15-10/h3,5,7-8,14-15H,4H2,1-2H3/t7?,8-,13+/m1/s1
InChIKeyIHPVXJWASPGPKU-SGYUCTRHSA-N
MW214.27 g/mol
LogP1.65
Rot. Bonds

About (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 59654896) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID59654896
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1[C@@]13C[C@@H]1C(C)NC3=CC2=O
InChIInChI=1S/C13H14N2O/c1-6-5-14-12-9(16)3-10-13(11(6)12)4-8(13)7(2)15-10/h3,5,7-8,14-15H,4H2,1-2H3/t7?,8-,13+/m1/s1
InChIKeyIHPVXJWASPGPKU-SGYUCTRHSA-N
XLogP1.65
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 59654896) is (1R,12S)-3,11-dimethyl-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)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1c[nH]c2c1[C@@]13C[C@@H]1C(C)NC3=CC2=O.
What is the InChIKey of (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is IHPVXJWASPGPKU-SGYUCTRHSA-N. The full InChI is InChI=1S/C13H14N2O/c1-6-5-14-12-9(16)3-10-13(11(6)12)4-8(13)7(2)15-10/h3,5,7-8,14-15H,4H2,1-2H3/t7?,8-,13+/m1/s1.
What are the key properties of (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 214.27 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 59654896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).