4-[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]-1,4-benzoxazin-3-one

C26H18ClN5O2S — CID 14851869

IUPAC4-[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]-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5O2S/c1-16-29-30-23-14-28-25(18-8-2-3-9-20(18)27)19-13-17(35-26(19)32(16)23)7-6-12-31-21-10-4-5-11-22(21)34-15-24(31)33/h2-5,8-11,13H,12,14-15H2,1H3
InChIKeyUZNFEWAQORTTAF-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.42
Rot. Bonds2

About 4-[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]-1,4-benzoxazin-3-one

4-[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]-1,4-benzoxazin-3-one (PubChem CID 14851869) has the molecular formula C26H18ClN5O2S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[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]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[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]-1,4-benzoxazin-3-one
PubChem CID14851869
Molecular FormulaC26H18ClN5O2S
Molecular Weight499.98 g/mol
Exact Mass499.09
IUPAC Name4-[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]-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5O2S/c1-16-29-30-23-14-28-25(18-8-2-3-9-20(18)27)19-13-17(35-26(19)32(16)23)7-6-12-31-21-10-4-5-11-22(21)34-15-24(31)33/h2-5,8-11,13H,12,14-15H2,1H3
InChIKeyUZNFEWAQORTTAF-UHFFFAOYSA-N
XLogP4.42
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[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]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[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]-1,4-benzoxazin-3-one (CID 14851869) is 4-[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]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[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]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[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]-1,4-benzoxazin-3-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 4-[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]-1,4-benzoxazin-3-one?
The InChIKey is UZNFEWAQORTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2S/c1-16-29-30-23-14-28-25(18-8-2-3-9-20(18)27)19-13-17(35-26(19)32(16)23)7-6-12-31-21-10-4-5-11-22(21)34-15-24(31)33/h2-5,8-11,13H,12,14-15H2,1H3.
What are the key properties of 4-[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]-1,4-benzoxazin-3-one?
4-[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]-1,4-benzoxazin-3-one has a molecular weight of 499.98 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-1,4-benzoxazin-3-one is sourced from PubChem (CID 14851869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).