11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H19N2OP — CID 21363480

IUPAC11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(C)c1ccc2n(c1=O)CC1CC2CN(P)C1
InChIInChI=1S/C14H19N2OP/c1-9(2)12-3-4-13-11-5-10(6-15(18)8-11)7-16(13)14(12)17/h3-4,10-11H,1,5-8,18H2,2H3
InChIKeyKUNCGLIUXVTMOX-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.09
Rot. Bonds1

About 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 21363480) has the molecular formula C14H19N2OP and a molecular weight of 262.29 g/mol. Its IUPAC name is 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID21363480
Molecular FormulaC14H19N2OP
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(C)c1ccc2n(c1=O)CC1CC2CN(P)C1
InChIInChI=1S/C14H19N2OP/c1-9(2)12-3-4-13-11-5-10(6-15(18)8-11)7-16(13)14(12)17/h3-4,10-11H,1,5-8,18H2,2H3
InChIKeyKUNCGLIUXVTMOX-UHFFFAOYSA-N
XLogP2.09
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxyethenyl)-11-phosphanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363479
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,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
(1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155703
(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
(1R,9S)-5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-11-(5-methylhex-4-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674551
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658542
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644448
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698

Frequently Asked Questions

What is the IUPAC name of 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 21363480) is 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=C(C)c1ccc2n(c1=O)CC1CC2CN(P)C1.
What is the InChIKey of 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KUNCGLIUXVTMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2OP/c1-9(2)12-3-4-13-11-5-10(6-15(18)8-11)7-16(13)14(12)17/h3-4,10-11H,1,5-8,18H2,2H3.
What are the key properties of 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 262.29 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 21363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).