1-[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]-3,4-dihydroquinolin-2-one

C27H20ClN5OS — CID 14851874

IUPAC1-[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]-3,4-dihydroquinolin-2-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H20ClN5OS/c1-17-30-31-24-16-29-26(20-9-3-4-10-22(20)28)21-15-19(35-27(21)33(17)24)8-6-14-32-23-11-5-2-7-18(23)12-13-25(32)34/h2-5,7,9-11,15H,12-14,16H2,1H3
InChIKeyWFQUXFDOFZFCRH-UHFFFAOYSA-N
MW498.01 g/mol
LogP4.97
Rot. Bonds2

About 1-[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]-3,4-dihydroquinolin-2-one

1-[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]-3,4-dihydroquinolin-2-one (PubChem CID 14851874) has the molecular formula C27H20ClN5OS and a molecular weight of 498.01 g/mol. Its IUPAC name is 1-[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]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[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]-3,4-dihydroquinolin-2-one
PubChem CID14851874
Molecular FormulaC27H20ClN5OS
Molecular Weight498.01 g/mol
Exact Mass497.11
IUPAC Name1-[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]-3,4-dihydroquinolin-2-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H20ClN5OS/c1-17-30-31-24-16-29-26(20-9-3-4-10-22(20)28)21-15-19(35-27(21)33(17)24)8-6-14-32-23-11-5-2-7-18(23)12-13-25(32)34/h2-5,7,9-11,15H,12-14,16H2,1H3
InChIKeyWFQUXFDOFZFCRH-UHFFFAOYSA-N
XLogP4.97
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[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]-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

Apafant
CID 65889
(4S)-6-(2-Chlorophenyl)-9-(cyclopropylcarbonyl)-7,8,9,10-tetrahydro-1,4-dimethyl-4H-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
CID 3035214
Ro 24-4736
CID 60775
1-[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]-3-methylbenzimidazol-2-one
CID 14851876
2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 14851877
1-[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]-3-methylquinazoline-2,4-dione
CID 14851882
2-[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]isoquinolin-1-one
CID 14851886
1-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-3-phenyl-1,3-dihydro-benzoimidazol-2-one
CID 14851887
2-[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[de]isoquinoline-1,3-dione
CID 14851858
1-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-1H-indole-2,3-dione
CID 14851859
1-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-1H-benzo[cd]indol-2-one
CID 14851860
1-[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]-3H-indol-2-one
CID 14851861

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[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]-3,4-dihydroquinolin-2-one (CID 14851874) is 1-[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]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[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]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[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]-3,4-dihydroquinolin-2-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[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]-3,4-dihydroquinolin-2-one?
The InChIKey is WFQUXFDOFZFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5OS/c1-17-30-31-24-16-29-26(20-9-3-4-10-22(20)28)21-15-19(35-27(21)33(17)24)8-6-14-32-23-11-5-2-7-18(23)12-13-25(32)34/h2-5,7,9-11,15H,12-14,16H2,1H3.
What are the key properties of 1-[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]-3,4-dihydroquinolin-2-one?
1-[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]-3,4-dihydroquinolin-2-one has a molecular weight of 498.01 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 14851874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).