6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione

C32H20ClN5O2S — CID 14851879

IUPAC6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C32H20ClN5O2S/c1-19-35-36-28-18-34-29(25-14-6-7-15-27(25)33)26-17-20(41-32(26)38(19)28)9-8-16-37-30(39)23-12-4-2-10-21(23)22-11-3-5-13-24(22)31(37)40/h2-7,10-15,17H,16,18H2,1H3
InChIKeyPGXINCOTVZVKHN-UHFFFAOYSA-N
MW574.07 g/mol
LogP5.52
Rot. Bonds2

About 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione

6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione (PubChem CID 14851879) has the molecular formula C32H20ClN5O2S and a molecular weight of 574.07 g/mol. Its IUPAC name is 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione
PubChem CID14851879
Molecular FormulaC32H20ClN5O2S
Molecular Weight574.07 g/mol
Exact Mass573.10
IUPAC Name6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C32H20ClN5O2S/c1-19-35-36-28-18-34-29(25-14-6-7-15-27(25)33)26-17-20(41-32(26)38(19)28)9-8-16-37-30(39)23-12-4-2-10-21(23)22-11-3-5-13-24(22)31(37)40/h2-7,10-15,17H,16,18H2,1H3
InChIKeyPGXINCOTVZVKHN-UHFFFAOYSA-N
XLogP5.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione (CID 14851879) is 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione is Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione?
The InChIKey is PGXINCOTVZVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClN5O2S/c1-19-35-36-28-18-34-29(25-14-6-7-15-27(25)33)26-17-20(41-32(26)38(19)28)9-8-16-37-30(39)23-12-4-2-10-21(23)22-11-3-5-13-24(22)31(37)40/h2-7,10-15,17H,16,18H2,1H3.
What are the key properties of 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione?
6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione has a molecular weight of 574.07 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 14851879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).