(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one

C14H18N2O — CID 72945608

IUPAC(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one
SMILESCC1CC2NC[C@@H]3c4cccc(=O)n4C[C@H]2[C@@H]13
InChIInChI=1S/C14H18N2O/c1-8-5-11-10-7-16-12(3-2-4-13(16)17)9(6-15-11)14(8)10/h2-4,8-11,14-15H,5-7H2,1H3/t8?,9-,10-,11?,14+/m1/s1
InChIKeyXJHYAVIQMMKYJG-CPUWVPSRSA-N
MW230.31 g/mol
LogP1.19
Rot. Bonds

About (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one

(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one (PubChem CID 72945608) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one.

Molecular Properties

Compound Name(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one
PubChem CID72945608
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one
SMILESCC1CC2NC[C@@H]3c4cccc(=O)n4C[C@H]2[C@@H]13
InChIInChI=1S/C14H18N2O/c1-8-5-11-10-7-16-12(3-2-4-13(16)17)9(6-15-11)14(8)10/h2-4,8-11,14-15H,5-7H2,1H3/t8?,9-,10-,11?,14+/m1/s1
InChIKeyXJHYAVIQMMKYJG-CPUWVPSRSA-N
XLogP1.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102034066
10,12-dichloro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165342131
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CID 10655771
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
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CID 3402072
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
CID 139062774
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
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CID 50898091

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one?
The IUPAC name of (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one (CID 72945608) is (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one.
What is the SMILES notation for (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one?
The canonical SMILES for (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one is CC1CC2NC[C@@H]3c4cccc(=O)n4C[C@H]2[C@@H]13.
What is the InChIKey of (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one?
The InChIKey is XJHYAVIQMMKYJG-CPUWVPSRSA-N. The full InChI is InChI=1S/C14H18N2O/c1-8-5-11-10-7-16-12(3-2-4-13(16)17)9(6-15-11)14(8)10/h2-4,8-11,14-15H,5-7H2,1H3/t8?,9-,10-,11?,14+/m1/s1.
What are the key properties of (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one?
(1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one has a molecular weight of 230.31 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R)-15-methyl-4,12-diazatetracyclo[8.5.0.02,13.04,9]pentadeca-6,8-dien-5-one is sourced from PubChem (CID 72945608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).