5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C13H17N2O2P — CID 21363479

IUPAC5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(O)c1ccc2n(c1=O)CC1CC2CN(P)C1
InChIInChI=1S/C13H17N2O2P/c1-8(16)11-2-3-12-10-4-9(5-14(18)7-10)6-15(12)13(11)17/h2-3,9-10,16H,1,4-7,18H2
InChIKeyJTTKHYHPOOZTKJ-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.59
Rot. Bonds1

About 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 21363479) has the molecular formula C13H17N2O2P and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID21363479
Molecular FormulaC13H17N2O2P
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(O)c1ccc2n(c1=O)CC1CC2CN(P)C1
InChIInChI=1S/C13H17N2O2P/c1-8(16)11-2-3-12-10-4-9(5-14(18)7-10)6-15(12)13(11)17/h2-3,9-10,16H,1,4-7,18H2
InChIKeyJTTKHYHPOOZTKJ-UHFFFAOYSA-N
XLogP1.59
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363480
5-(hydroxymethyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363476
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643841
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749
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)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643682

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 21363479) is 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=C(O)c1ccc2n(c1=O)CC1CC2CN(P)C1.
What is the InChIKey of 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JTTKHYHPOOZTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O2P/c1-8(16)11-2-3-12-10-4-9(5-14(18)7-10)6-15(12)13(11)17/h2-3,9-10,16H,1,4-7,18H2.
What are the key properties of 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 264.26 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 21363479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).