6-chloro-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

C26H17Cl2N5O2S — CID 14851884

IUPAC6-chloro-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
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H17Cl2N5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)28)19-12-17(36-26(19)33(15)23)5-4-10-32-21-11-16(27)8-9-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3
InChIKeyIIFLGGHRTRNVBN-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.07
Rot. Bonds2

About 6-chloro-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

6-chloro-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 14851884) has the molecular formula C26H17Cl2N5O2S and a molecular weight of 534.43 g/mol. Its IUPAC name is 6-chloro-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 Name6-chloro-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 CID14851884
Molecular FormulaC26H17Cl2N5O2S
Molecular Weight534.43 g/mol
Exact Mass533.05
IUPAC Name6-chloro-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
SMILESCc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H17Cl2N5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)28)19-12-17(36-26(19)33(15)23)5-4-10-32-21-11-16(27)8-9-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3
InChIKeyIIFLGGHRTRNVBN-UHFFFAOYSA-N
XLogP5.07
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-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 6-chloro-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 6-chloro-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 14851884) is 6-chloro-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 6-chloro-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 6-chloro-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)COc4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 6-chloro-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 IIFLGGHRTRNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5O2S/c1-15-30-31-23-13-29-25(18-6-2-3-7-20(18)28)19-12-17(36-26(19)33(15)23)5-4-10-32-21-11-16(27)8-9-22(21)35-14-24(32)34/h2-3,6-9,11-12H,10,13-14H2,1H3.
What are the key properties of 6-chloro-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?
6-chloro-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 534.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-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 14851884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).