[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate

C17H17N3O4 — CID 10245870

IUPAC[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate
SMILESCC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CC2CC32)C1=O
InChIInChI=1S/C17H17N3O4/c1-7-4-19(7)11-3-12(21)15-13(16(11)22)10(6-24-17(18)23)14-9-2-8(9)5-20(14)15/h3,7-9H,2,4-6H2,1H3,(H2,18,23)
InChIKeyYXFMASNVZMRTIE-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.17
Rot. Bonds3

About [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate

[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate (PubChem CID 10245870) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate
PubChem CID10245870
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate
SMILESCC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CC2CC32)C1=O
InChIInChI=1S/C17H17N3O4/c1-7-4-19(7)11-3-12(21)15-13(16(11)22)10(6-24-17(18)23)14-9-2-8(9)5-20(14)15/h3,7-9H,2,4-6H2,1H3,(H2,18,23)
InChIKeyYXFMASNVZMRTIE-UHFFFAOYSA-N
XLogP1.17
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate?
The IUPAC name of [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate (CID 10245870) is [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate.
What is the SMILES notation for [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate?
The canonical SMILES for [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate is CC1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CC2CC32)C1=O.
What is the InChIKey of [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate?
The InChIKey is YXFMASNVZMRTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-7-4-19(7)11-3-12(21)15-13(16(11)22)10(6-24-17(18)23)14-9-2-8(9)5-20(14)15/h3,7-9H,2,4-6H2,1H3,(H2,18,23).
What are the key properties of [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate?
[11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2-methylaziridin-1-yl)-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl]methyl carbamate is sourced from PubChem (CID 10245870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).