(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate

C18H18N4O6 — CID 134319067

IUPAC(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
SMILESNc1ccc(COC(=O)Oc2c3n(ccc2=O)NC2COCCN2C3=O)cc1
InChIInChI=1S/C18H18N4O6/c19-12-3-1-11(2-4-12)9-27-18(25)28-16-13(23)5-6-22-15(16)17(24)21-7-8-26-10-14(21)20-22/h1-6,14,20H,7-10,19H2
InChIKeyQVUFUKRSQCBLNJ-UHFFFAOYSA-N
MW386.36 g/mol
LogP0.50
Rot. Bonds3

About (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate

(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate (PubChem CID 134319067) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate.

Molecular Properties

Compound Name(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
PubChem CID134319067
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate
SMILESNc1ccc(COC(=O)Oc2c3n(ccc2=O)NC2COCCN2C3=O)cc1
InChIInChI=1S/C18H18N4O6/c19-12-3-1-11(2-4-12)9-27-18(25)28-16-13(23)5-6-22-15(16)17(24)21-7-8-26-10-14(21)20-22/h1-6,14,20H,7-10,19H2
InChIKeyQVUFUKRSQCBLNJ-UHFFFAOYSA-N
XLogP0.50
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate 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

methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]acetate
CID 134318274
methyl 2-[[(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxycarbonyloxy]-2-methylpropanoate
CID 145333604
(3R)-11-pentoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 169100207
(3S)-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 175675069
(3R)-11-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286085
tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite
CID 170065245
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322
acetylene;6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179433
(4-aminophenyl)methyl [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate
CID 134470806
(3R)-11-phenyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 142286031
10-phenylmethoxyspiro[1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-5,4'-oxane]-8,11-dione
CID 171633632
(3R)-11-phenylmethoxy-5-selena-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 170680784

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate?
The IUPAC name of (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate (CID 134319067) is (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate.
What is the SMILES notation for (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate?
The canonical SMILES for (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate is Nc1ccc(COC(=O)Oc2c3n(ccc2=O)NC2COCCN2C3=O)cc1.
What is the InChIKey of (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate?
The InChIKey is QVUFUKRSQCBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c19-12-3-1-11(2-4-12)9-27-18(25)28-16-13(23)5-6-22-15(16)17(24)21-7-8-26-10-14(21)20-22/h1-6,14,20H,7-10,19H2.
What are the key properties of (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate?
(4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate has a molecular weight of 386.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl (9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl) carbonate is sourced from PubChem (CID 134319067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).