methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

C17H17ClN4O4 — CID 155029070

IUPACmethyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCNC(=O)CC(N)c1cc-2nnc1Cl
InChIInChI=1S/C17H17ClN4O4/c1-25-17(24)9-2-3-10-13-7-11(16(18)22-21-13)12(19)8-15(23)20-4-5-26-14(10)6-9/h2-3,6-7,12H,4-5,8,19H2,1H3,(H,20,23)
InChIKeySDIWEWUDPKTODQ-UHFFFAOYSA-N
MW376.80 g/mol
LogP1.48
Rot. Bonds1

About methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate

methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (PubChem CID 155029070) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
PubChem CID155029070
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Namemethyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCNC(=O)CC(N)c1cc-2nnc1Cl
InChIInChI=1S/C17H17ClN4O4/c1-25-17(24)9-2-3-10-13-7-11(16(18)22-21-13)12(19)8-15(23)20-4-5-26-14(10)6-9/h2-3,6-7,12H,4-5,8,19H2,1H3,(H,20,23)
InChIKeySDIWEWUDPKTODQ-UHFFFAOYSA-N
XLogP1.48
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate with MolForge

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Related Compounds

2-ethoxy-N-(2-{[6-(4-methylphenyl)pyridazin-3-yl]oxy}ethyl)benzamide
CID 27655848
Methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 87132940
3-[6-[2-(2-Aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133116
3-[6-[2-(2-Aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133117
Methyl 4-[6-chloro-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
CID 87133164
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133273
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133274
Methyl 4-[6-chloro-5-[2-[(2-methyl-4-oxo-4-phenylmethoxybutan-2-yl)oxycarbonylamino]ethyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
CID 87358896
methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 88909470
3-[2-amino-1-(6-chloropyridazin-3-yl)-2-oxoethyl]-N-ethyl-2-methoxybenzamide
CID 153535371
3-(2-Aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid
CID 175451394
3-chloro-N-(2-{[6-(4-methylphenyl)pyridazin-3-yl]oxy}ethyl)benzamide
CID 8701790

Frequently Asked Questions

What is the IUPAC name of methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The IUPAC name of methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate (CID 155029070) is methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate.
What is the SMILES notation for methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The canonical SMILES for methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is COC(=O)c1ccc2c(c1)OCCNC(=O)CC(N)c1cc-2nnc1Cl.
What is the InChIKey of methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
The InChIKey is SDIWEWUDPKTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-25-17(24)9-2-3-10-13-7-11(16(18)22-21-13)12(19)8-15(23)20-4-5-26-14(10)6-9/h2-3,6-7,12H,4-5,8,19H2,1H3,(H,20,23).
What are the key properties of methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate?
methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate is sourced from PubChem (CID 155029070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).