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]quinolin-2-one

C27H18ClN5OS — CID 14851873

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]quinolin-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)ccc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H18ClN5OS/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/h2-5,7,9-13,15H,14,16H2,1H3
InChIKeyPKJFVZVXBKKWNC-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.01
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]quinolin-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]quinolin-2-one (PubChem CID 14851873) has the molecular formula C27H18ClN5OS and a molecular weight of 496.00 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]quinolin-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]quinolin-2-one
PubChem CID14851873
Molecular FormulaC27H18ClN5OS
Molecular Weight496.00 g/mol
Exact Mass495.09
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]quinolin-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)ccc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C27H18ClN5OS/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/h2-5,7,9-13,15H,14,16H2,1H3
InChIKeyPKJFVZVXBKKWNC-UHFFFAOYSA-N
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]quinolin-2-one with MolForge

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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]quinolin-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]quinolin-2-one (CID 14851873) 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]quinolin-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]quinolin-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]quinolin-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]quinolin-2-one?
The InChIKey is PKJFVZVXBKKWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5OS/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/h2-5,7,9-13,15H,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]quinolin-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]quinolin-2-one has a molecular weight of 496.00 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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]quinolin-2-one is sourced from PubChem (CID 14851873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).