7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C26H22FN5O3S — CID 11948339

IUPAC7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3ncc4c3CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1
InChIInChI=1S/C26H22FN5O3S/c1-35-16-3-4-20-18(9-16)23(6-7-28-20)32-22-5-2-15(8-14(22)12-29-32)30-26(34)17-10-21-24(11-19(17)27)36-13-25(33)31-21/h3-4,6-7,9-12,15H,2,5,8,13H2,1H3,(H,30,34)(H,31,33)
InChIKeySHIHISRAHXKNGB-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.90
Rot. Bonds4

About 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 11948339) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID11948339
Molecular FormulaC26H22FN5O3S
Molecular Weight503.56 g/mol
Exact Mass503.14
IUPAC Name7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3ncc4c3CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1
InChIInChI=1S/C26H22FN5O3S/c1-35-16-3-4-20-18(9-16)23(6-7-28-20)32-22-5-2-15(8-14(22)12-29-32)30-26(34)17-10-21-24(11-19(17)27)36-13-25(33)31-21/h3-4,6-7,9-12,15H,2,5,8,13H2,1H3,(H,30,34)(H,31,33)
InChIKeySHIHISRAHXKNGB-UHFFFAOYSA-N
XLogP3.90
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 11948339) is 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2nccc(-n3ncc4c3CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1.
What is the InChIKey of 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is SHIHISRAHXKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c1-35-16-3-4-20-18(9-16)23(6-7-28-20)32-22-5-2-15(8-14(22)12-29-32)30-26(34)17-10-21-24(11-19(17)27)36-13-25(33)31-21/h3-4,6-7,9-12,15H,2,5,8,13H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11948339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).