12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one

C18H19N4O4P — CID 19421406

IUPAC12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one
SMILESCCOP(=O)(Cc1nnc2c(=O)[nH]c3c4ccccc4ccc3n12)OCC
InChIInChI=1S/C18H19N4O4P/c1-3-25-27(24,26-4-2)11-15-20-21-17-18(23)19-16-13-8-6-5-7-12(13)9-10-14(16)22(15)17/h5-10H,3-4,11H2,1-2H3,(H,19,23)
InChIKeyAKWLSQRZBIOAGM-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.49
Rot. Bonds6

About 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one

12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one (PubChem CID 19421406) has the molecular formula C18H19N4O4P and a molecular weight of 386.35 g/mol. Its IUPAC name is 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one.

Molecular Properties

Compound Name12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one
PubChem CID19421406
Molecular FormulaC18H19N4O4P
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one
SMILESCCOP(=O)(Cc1nnc2c(=O)[nH]c3c4ccccc4ccc3n12)OCC
InChIInChI=1S/C18H19N4O4P/c1-3-25-27(24,26-4-2)11-15-20-21-17-18(23)19-16-13-8-6-5-7-12(13)9-10-14(16)22(15)17/h5-10H,3-4,11H2,1-2H3,(H,19,23)
InChIKeyAKWLSQRZBIOAGM-UHFFFAOYSA-N
XLogP3.49
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one?
The IUPAC name of 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one (CID 19421406) is 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one.
What is the SMILES notation for 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one?
The canonical SMILES for 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one is CCOP(=O)(Cc1nnc2c(=O)[nH]c3c4ccccc4ccc3n12)OCC.
What is the InChIKey of 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one?
The InChIKey is AKWLSQRZBIOAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N4O4P/c1-3-25-27(24,26-4-2)11-15-20-21-17-18(23)19-16-13-8-6-5-7-12(13)9-10-14(16)22(15)17/h5-10H,3-4,11H2,1-2H3,(H,19,23).
What are the key properties of 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one?
12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one has a molecular weight of 386.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one is sourced from PubChem (CID 19421406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).