dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate

C19H13ClN2O4 — CID 15185738

IUPACdimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3cccnc3c3ccccc3n2c1Cl
InChIInChI=1S/C19H13ClN2O4/c1-25-18(23)13-14(19(24)26-2)17(20)22-12-8-4-3-6-10(12)15-11(16(13)22)7-5-9-21-15/h3-9H,1-2H3
InChIKeyKPYRKUUVOKPMHN-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.87
Rot. Bonds2

About dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate

dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate (PubChem CID 15185738) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate
PubChem CID15185738
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Namedimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3cccnc3c3ccccc3n2c1Cl
InChIInChI=1S/C19H13ClN2O4/c1-25-18(23)13-14(19(24)26-2)17(20)22-12-8-4-3-6-10(12)15-11(16(13)22)7-5-9-21-15/h3-9H,1-2H3
InChIKeyKPYRKUUVOKPMHN-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate 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

dimethyl 1-chloro-5-methoxypyrrolo[1,2-a]quinazoline-2,3-dicarboxylate
CID 23239285
methyl 2-chloro-1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 175615221
dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
CID 13186335
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 638215
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087
(E)-but-2-enedioic acid;3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CID 77106570
methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466
methyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate
CID 129036154
dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate
CID 72945857
methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate
CID 11250477
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate (CID 15185738) is dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3cccnc3c3ccccc3n2c1Cl.
What is the InChIKey of dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate?
The InChIKey is KPYRKUUVOKPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-25-18(23)13-14(19(24)26-2)17(20)22-12-8-4-3-6-10(12)15-11(16(13)22)7-5-9-21-15/h3-9H,1-2H3.
What are the key properties of dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate?
dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate has a molecular weight of 368.78 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate is sourced from PubChem (CID 15185738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).