N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C20H16FN3O5S — CID 53173599

IUPACN-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1F
InChIInChI=1S/C20H16FN3O5S/c1-24-19-18(4-3-9-22-19)29-16-8-6-13(11-14(16)20(24)25)30(26,27)23-12-5-7-17(28-2)15(21)10-12/h3-11,23H,1-2H3
InChIKeyGIBICLVJBZJGNJ-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.41
Rot. Bonds4

About N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173599) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173599
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1F
InChIInChI=1S/C20H16FN3O5S/c1-24-19-18(4-3-9-22-19)29-16-8-6-13(11-14(16)20(24)25)30(26,27)23-12-5-7-17(28-2)15(21)10-12/h3-11,23H,1-2H3
InChIKeyGIBICLVJBZJGNJ-UHFFFAOYSA-N
XLogP3.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173570
N-(1,3-benzodioxol-5-yl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173550
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173602
3,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 18571406
4-ethoxy-3-fluoro-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889024
N-(4-chlorophenyl)-5-ethyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173619
N-(4-chlorophenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-8-sulfonamide
CID 26435665
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
5-ethyl-N-(5-fluoro-2-methylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173623
5-ethyl-N-(2-ethylphenyl)-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173634
5-butyl-6-oxo-N-propan-2-ylpyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
CID 53173685
2,4-dimethoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16837014

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173599) is N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is GIBICLVJBZJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-24-19-18(4-3-9-22-19)29-16-8-6-13(11-14(16)20(24)25)30(26,27)23-12-5-7-17(28-2)15(21)10-12/h3-11,23H,1-2H3.
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 429.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).