7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H21FN6O3S — CID 11656334

IUPAC7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1
InChIInChI=1S/C25H21FN6O3S/c1-35-23-5-4-18-24(30-23)20(6-7-27-18)32-11-13-8-14(2-3-17(13)31-32)28-25(34)15-9-19-21(10-16(15)26)36-12-22(33)29-19/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,34)(H,29,33)
InChIKeyLBVQZFBEZIDMPN-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.29
Rot. Bonds4

About 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 11656334) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID11656334
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Name7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1
InChIInChI=1S/C25H21FN6O3S/c1-35-23-5-4-18-24(30-23)20(6-7-27-18)32-11-13-8-14(2-3-17(13)31-32)28-25(34)15-9-19-21(10-16(15)26)36-12-22(33)29-19/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,34)(H,29,33)
InChIKeyLBVQZFBEZIDMPN-UHFFFAOYSA-N
XLogP3.29
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 11656334) is 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-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-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1.
What is the InChIKey of 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is LBVQZFBEZIDMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-35-23-5-4-18-24(30-23)20(6-7-27-18)32-11-13-8-14(2-3-17(13)31-32)28-25(34)15-9-19-21(10-16(15)26)36-12-22(33)29-19/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,34)(H,29,33).
What are the key properties of 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11656334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).