5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C12H17N2O2P — CID 21363476

IUPAC5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CO)ccc2n1CC1CC2CN(P)C1
InChIInChI=1S/C12H17N2O2P/c15-7-9-1-2-11-10-3-8(4-13(17)6-10)5-14(11)12(9)16/h1-2,8,10,15H,3-7,17H2
InChIKeyKLIPQMJEHQJDSG-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.55
Rot. Bonds1

About 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 21363476) has the molecular formula C12H17N2O2P and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID21363476
Molecular FormulaC12H17N2O2P
Molecular Weight252.25 g/mol
Exact Mass252.10
IUPAC Name5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CO)ccc2n1CC1CC2CN(P)C1
InChIInChI=1S/C12H17N2O2P/c15-7-9-1-2-11-10-3-8(4-13(17)6-10)5-14(11)12(9)16/h1-2,8,10,15H,3-7,17H2
InChIKeyKLIPQMJEHQJDSG-UHFFFAOYSA-N
XLogP0.55
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363479
11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363480
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1R,9S)-11-nitroso-5-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 102237472
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
(1R,9S)-5-[[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504967
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 21363476) is 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CO)ccc2n1CC1CC2CN(P)C1.
What is the InChIKey of 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KLIPQMJEHQJDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2P/c15-7-9-1-2-11-10-3-8(4-13(17)6-10)5-14(11)12(9)16/h1-2,8,10,15H,3-7,17H2.
What are the key properties of 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 252.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 21363476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).