N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide

C19H20F3N3O4S — CID 170733358

IUPACN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide
SMILESCOc1nc(OCC(F)F)c(F)cc1NS(=O)c1cccc2c1CCCN(C)C2=O
InChIInChI=1S/C19H20F3N3O4S/c1-25-8-4-6-11-12(19(25)26)5-3-7-15(11)30(27)24-14-9-13(20)17(23-18(14)28-2)29-10-16(21)22/h3,5,7,9,16,24H,4,6,8,10H2,1-2H3
InChIKeyNYVDCEJHTMLKOY-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.03
Rot. Bonds7

About N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide

N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide (PubChem CID 170733358) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide
PubChem CID170733358
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC NameN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide
SMILESCOc1nc(OCC(F)F)c(F)cc1NS(=O)c1cccc2c1CCCN(C)C2=O
InChIInChI=1S/C19H20F3N3O4S/c1-25-8-4-6-11-12(19(25)26)5-3-7-15(11)30(27)24-14-9-13(20)17(23-18(14)28-2)29-10-16(21)22/h3,5,7,9,16,24H,4,6,8,10H2,1-2H3
InChIKeyNYVDCEJHTMLKOY-UHFFFAOYSA-N
XLogP3.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide (CID 170733358) is N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide is COc1nc(OCC(F)F)c(F)cc1NS(=O)c1cccc2c1CCCN(C)C2=O.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide?
The InChIKey is NYVDCEJHTMLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-25-8-4-6-11-12(19(25)26)5-3-7-15(11)30(27)24-14-9-13(20)17(23-18(14)28-2)29-10-16(21)22/h3,5,7,9,16,24H,4,6,8,10H2,1-2H3.
What are the key properties of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide?
N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide has a molecular weight of 443.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-6-sulfinamide is sourced from PubChem (CID 170733358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).