N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C27H26FN3O5S — CID 71475543

IUPACN-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc3c(c2c1F)CC(C[C@@H]1CC[C@@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)CO1)O3
InChIInChI=1S/C27H26FN3O5S/c1-34-21-6-5-19-25(26(21)28)18-10-17(36-22(18)11-29-19)9-16-4-3-15(12-35-16)30-27(33)14-2-7-23-20(8-14)31-24(32)13-37-23/h2,5-8,11,15-17H,3-4,9-10,12-13H2,1H3,(H,30,33)(H,31,32)/t15-,16+,17?/m1/s1
InChIKeyYRFINKZBWVVPPH-GARXDOFDSA-N
MW523.59 g/mol
LogP4.10
Rot. Bonds5

About N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 71475543) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID71475543
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC NameN-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc2ncc3c(c2c1F)CC(C[C@@H]1CC[C@@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)CO1)O3
InChIInChI=1S/C27H26FN3O5S/c1-34-21-6-5-19-25(26(21)28)18-10-17(36-22(18)11-29-19)9-16-4-3-15(12-35-16)30-27(33)14-2-7-23-20(8-14)31-24(32)13-37-23/h2,5-8,11,15-17H,3-4,9-10,12-13H2,1H3,(H,30,33)(H,31,32)/t15-,16+,17?/m1/s1
InChIKeyYRFINKZBWVVPPH-GARXDOFDSA-N
XLogP4.10
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 71475543) is N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc2ncc3c(c2c1F)CC(C[C@@H]1CC[C@@H](NC(=O)c2ccc4c(c2)NC(=O)CS4)CO1)O3.
What is the InChIKey of N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YRFINKZBWVVPPH-GARXDOFDSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-34-21-6-5-19-25(26(21)28)18-10-17(36-22(18)11-29-19)9-16-4-3-15(12-35-16)30-27(33)14-2-7-23-20(8-14)31-24(32)13-37-23/h2,5-8,11,15-17H,3-4,9-10,12-13H2,1H3,(H,30,33)(H,31,32)/t15-,16+,17?/m1/s1.
What are the key properties of N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[(9-fluoro-8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methyl]oxan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 71475543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).