5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one

C31H20ClN5O2S — CID 14851915

IUPAC5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2O
InChIInChI=1S/C31H20ClN5O2S/c1-18-34-35-28-29(38)33-27(23-13-4-6-14-25(23)32)24-17-19(40-31(24)37(18)28)9-8-16-36-26-15-7-5-11-21(26)20-10-2-3-12-22(20)30(36)39/h2-7,10-15,17,29,38H,16H2,1H3
InChIKeyGTTQCZXVNFENHV-UHFFFAOYSA-N
MW562.05 g/mol
LogP5.65
Rot. Bonds2

About 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one

5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one (PubChem CID 14851915) has the molecular formula C31H20ClN5O2S and a molecular weight of 562.05 g/mol. Its IUPAC name is 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one.

Molecular Properties

Compound Name5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one
PubChem CID14851915
Molecular FormulaC31H20ClN5O2S
Molecular Weight562.05 g/mol
Exact Mass561.10
IUPAC Name5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2O
InChIInChI=1S/C31H20ClN5O2S/c1-18-34-35-28-29(38)33-27(23-13-4-6-14-25(23)32)24-17-19(40-31(24)37(18)28)9-8-16-36-26-15-7-5-11-21(26)20-10-2-3-12-22(20)30(36)39/h2-7,10-15,17,29,38H,16H2,1H3
InChIKeyGTTQCZXVNFENHV-UHFFFAOYSA-N
XLogP5.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one?
The IUPAC name of 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one (CID 14851915) is 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one.
What is the SMILES notation for 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one?
The canonical SMILES for 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one is Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2O.
What is the InChIKey of 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one?
The InChIKey is GTTQCZXVNFENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN5O2S/c1-18-34-35-28-29(38)33-27(23-13-4-6-14-25(23)32)24-17-19(40-31(24)37(18)28)9-8-16-36-26-15-7-5-11-21(26)20-10-2-3-12-22(20)30(36)39/h2-7,10-15,17,29,38H,16H2,1H3.
What are the key properties of 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one?
5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one has a molecular weight of 562.05 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[7-(2-chlorophenyl)-9-hydroxy-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]phenanthridin-6-one is sourced from PubChem (CID 14851915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).