(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one

C15H16N2O — CID 6928002

IUPAC(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
SMILESCc1ccc2c(c1)c(=O)c1c3n2CCN[C@@H]3CC1
InChIInChI=1S/C15H16N2O/c1-9-2-5-13-11(8-9)15(18)10-3-4-12-14(10)17(13)7-6-16-12/h2,5,8,12,16H,3-4,6-7H2,1H3/t12-/m1/s1
InChIKeyPNYWOKIRLFSQKT-GFCCVEGCSA-N
MW240.31 g/mol
LogP1.90
Rot. Bonds

About (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one

(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one (PubChem CID 6928002) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one.

Molecular Properties

Compound Name(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
PubChem CID6928002
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
SMILESCc1ccc2c(c1)c(=O)c1c3n2CCN[C@@H]3CC1
InChIInChI=1S/C15H16N2O/c1-9-2-5-13-11(8-9)15(18)10-3-4-12-14(10)17(13)7-6-16-12/h2,5,8,12,16H,3-4,6-7H2,1H3/t12-/m1/s1
InChIKeyPNYWOKIRLFSQKT-GFCCVEGCSA-N
XLogP1.90
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024
(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide
CID 1112380
(5R)-12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 755461
2,2,3,3-tetradeuterio-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 76974203
13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 84643840
12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
CID 44656576
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 3137842
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358

Frequently Asked Questions

What is the IUPAC name of (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The IUPAC name of (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one (CID 6928002) is (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one.
What is the SMILES notation for (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The canonical SMILES for (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one is Cc1ccc2c(c1)c(=O)c1c3n2CCN[C@@H]3CC1.
What is the InChIKey of (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
The InChIKey is PNYWOKIRLFSQKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-2-5-13-11(8-9)15(18)10-3-4-12-14(10)17(13)7-6-16-12/h2,5,8,12,16H,3-4,6-7H2,1H3/t12-/m1/s1.
What are the key properties of (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one?
(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one has a molecular weight of 240.31 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one is sourced from PubChem (CID 6928002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).