2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid

C16H14N3O6P — CID 18694067

IUPAC2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(CP(=O)(O)O)cn12
InChIInChI=1S/C16H14N3O6P/c20-13(21)4-8-2-1-3-10-11(8)5-12-14(10)18-16(22)15-17-9(6-19(12)15)7-26(23,24)25/h1-3,6H,4-5,7H2,(H,18,22)(H,20,21)(H2,23,24,25)
InChIKeyLVNRYPQTOSSNTA-UHFFFAOYSA-N
MW375.28 g/mol
LogP0.90
Rot. Bonds4

About 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid

2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid (PubChem CID 18694067) has the molecular formula C16H14N3O6P and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid.

Molecular Properties

Compound Name2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
PubChem CID18694067
Molecular FormulaC16H14N3O6P
Molecular Weight375.28 g/mol
Exact Mass375.06
IUPAC Name2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(CP(=O)(O)O)cn12
InChIInChI=1S/C16H14N3O6P/c20-13(21)4-8-2-1-3-10-11(8)5-12-14(10)18-16(22)15-17-9(6-19(12)15)7-26(23,24)25/h1-3,6H,4-5,7H2,(H,18,22)(H,20,21)(H2,23,24,25)
InChIKeyLVNRYPQTOSSNTA-UHFFFAOYSA-N
XLogP0.90
TPSA144.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid 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

9-Carboxymethyl-4-oxo-5h,10h-imidazo[1,2-a]indeno[1,2-e]pyrazine-2-phosphonic acid
CID 9822168
(4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-9-yl)acetic acid
CID 9838629
2-[4-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
CID 10315117
14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
(E)-3-(9-carboxymethyl-4-oxo-5,10-dihydroimidazo[1,2-a]indeno[1,2-e]pyrazin-2-yl)acrylic acid
CID 18694022
2-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
CID 18694042
3-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
CID 18694051
4-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
CID 18694066
4-Oxo-9-phosphonomethyl-5,10-dihydroimidazo[1,2-a]indeno[1,2-e]pyrazine-2-carboxylic acid
CID 18694083
9-(1-carboxyethyl)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid
CID 18790667
13-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 18790682
3-[14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]propanoic acid
CID 19605598

Frequently Asked Questions

What is the IUPAC name of 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid?
The IUPAC name of 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid (CID 18694067) is 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid.
What is the SMILES notation for 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid?
The canonical SMILES for 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid is O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(CP(=O)(O)O)cn12.
What is the InChIKey of 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid?
The InChIKey is LVNRYPQTOSSNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3O6P/c20-13(21)4-8-2-1-3-10-11(8)5-12-14(10)18-16(22)15-17-9(6-19(12)15)7-26(23,24)25/h1-3,6H,4-5,7H2,(H,18,22)(H,20,21)(H2,23,24,25).
What are the key properties of 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid?
2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid has a molecular weight of 375.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid is sourced from PubChem (CID 18694067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).