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]-7-fluoro-1,4-benzoxazin-3-one

C26H17ClFN5O2S — CID 14851890

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]-7-fluoro-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4cc(F)ccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H17ClFN5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)27)19-12-17(36-26(19)33(15)23)5-4-10-32-21-9-8-16(28)11-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3
InChIKeySLQSJPDLBGHABB-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.56
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]-7-fluoro-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]-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 14851890) has the molecular formula C26H17ClFN5O2S and a molecular weight of 517.97 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]-7-fluoro-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]-7-fluoro-1,4-benzoxazin-3-one
PubChem CID14851890
Molecular FormulaC26H17ClFN5O2S
Molecular Weight517.97 g/mol
Exact Mass517.08
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]-7-fluoro-1,4-benzoxazin-3-one
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4cc(F)ccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H17ClFN5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)27)19-12-17(36-26(19)33(15)23)5-4-10-32-21-9-8-16(28)11-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3
InChIKeySLQSJPDLBGHABB-UHFFFAOYSA-N
XLogP4.56
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.56
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]-7-fluoro-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-7-fluoro-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]-7-fluoro-1,4-benzoxazin-3-one (CID 14851890) 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]-7-fluoro-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]-7-fluoro-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]-7-fluoro-1,4-benzoxazin-3-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4cc(F)ccc43)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]-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is SLQSJPDLBGHABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)27)19-12-17(36-26(19)33(15)23)5-4-10-32-21-9-8-16(28)11-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3.
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]-7-fluoro-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]-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 517.97 g/mol, XLogP of 4.56, 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]-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 14851890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).