7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one

C27H30FN3O3S — CID 44536912

IUPAC7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(CCC3(O)CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1
InChIInChI=1S/C27H30FN3O3S/c1-34-20-2-3-23-21(13-20)17(7-11-29-23)4-8-27(33)9-5-19(6-10-27)30-15-18-12-24-25(14-22(18)28)35-16-26(32)31-24/h2-3,7,11-14,19,30,33H,4-6,8-10,15-16H2,1H3,(H,31,32)
InChIKeyNTTGAPIFMILJGG-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.82
Rot. Bonds7

About 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one

7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 44536912) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID44536912
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(CCC3(O)CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1
InChIInChI=1S/C27H30FN3O3S/c1-34-20-2-3-23-21(13-20)17(7-11-29-23)4-8-27(33)9-5-19(6-10-27)30-15-18-12-24-25(14-22(18)28)35-16-26(32)31-24/h2-3,7,11-14,19,30,33H,4-6,8-10,15-16H2,1H3,(H,31,32)
InChIKeyNTTGAPIFMILJGG-UHFFFAOYSA-N
XLogP4.82
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 44536912) is 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(CCC3(O)CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1.
What is the InChIKey of 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is NTTGAPIFMILJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-34-20-2-3-23-21(13-20)17(7-11-29-23)4-8-27(33)9-5-19(6-10-27)30-15-18-12-24-25(14-22(18)28)35-16-26(32)31-24/h2-3,7,11-14,19,30,33H,4-6,8-10,15-16H2,1H3,(H,31,32).
What are the key properties of 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 495.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[4-hydroxy-4-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 44536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).