2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid

C21H13NO5 — CID 164906831

IUPAC2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
SMILESCc1ccc2oc3ccc4c(=O)n(CC(=O)O)c(=O)c5ccc(c2c1)c3c45
InChIInChI=1S/C21H13NO5/c1-10-2-6-15-14(8-10)11-3-4-12-18-13(5-7-16(27-15)19(11)18)21(26)22(20(12)25)9-17(23)24/h2-8H,9H2,1H3,(H,23,24)
InChIKeyIRJKRIVZXOGKEI-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.25
Rot. Bonds2

About 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid

2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid (PubChem CID 164906831) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
PubChem CID164906831
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
SMILESCc1ccc2oc3ccc4c(=O)n(CC(=O)O)c(=O)c5ccc(c2c1)c3c45
InChIInChI=1S/C21H13NO5/c1-10-2-6-15-14(8-10)11-3-4-12-18-13(5-7-16(27-15)19(11)18)21(26)22(20(12)25)9-17(23)24/h2-8H,9H2,1H3,(H,23,24)
InChIKeyIRJKRIVZXOGKEI-UHFFFAOYSA-N
XLogP3.25
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid with MolForge

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Related Compounds

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CID 144608282
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3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
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actinium;8-methyldibenzofuran-2-ol
CID 18739071
2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
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CID 15841993
2-(7-methyl-1-oxophthalazin-2-yl)acetic acid
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2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477
4-hydroxy-8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
CID 143335534

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid?
The IUPAC name of 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid (CID 164906831) is 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid is Cc1ccc2oc3ccc4c(=O)n(CC(=O)O)c(=O)c5ccc(c2c1)c3c45.
What is the InChIKey of 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid?
The InChIKey is IRJKRIVZXOGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c1-10-2-6-15-14(8-10)11-3-4-12-18-13(5-7-16(27-15)19(11)18)21(26)22(20(12)25)9-17(23)24/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid?
2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid has a molecular weight of 359.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid is sourced from PubChem (CID 164906831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).