difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

C30H27F4N5O4S — CID 170582213

IUPACdifluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESFC(F)C1CC1.O=C(NCc1cc2nc(N3CCOc4cccnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2
InChIInChI=1S/C26H21F2N5O4S.C4H6F2/c27-18-10-16(11-21-24(18)37-8-5-22(28)38(21)35)26(34)31-14-17-12-19-15(13-30-17)3-4-23(32-19)33-7-9-36-20-2-1-6-29-25(20)33;5-4(6)3-1-2-3/h1-4,6,10-13,22H,5,7-9,14H2,(H,31,34);3-4H,1-2H2
InChIKeyJYTZNKNWQDQMOS-UHFFFAOYSA-N
MW629.64 g/mol
LogP5.47
Rot. Bonds5

About difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (PubChem CID 170582213) has the molecular formula C30H27F4N5O4S and a molecular weight of 629.64 g/mol. Its IUPAC name is difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Namedifluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
PubChem CID170582213
Molecular FormulaC30H27F4N5O4S
Molecular Weight629.64 g/mol
Exact Mass629.17
IUPAC Namedifluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESFC(F)C1CC1.O=C(NCc1cc2nc(N3CCOc4cccnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2
InChIInChI=1S/C26H21F2N5O4S.C4H6F2/c27-18-10-16(11-21-24(18)37-8-5-22(28)38(21)35)26(34)31-14-17-12-19-15(13-30-17)3-4-23(32-19)33-7-9-36-20-2-1-6-29-25(20)33;5-4(6)3-1-2-3/h1-4,6,10-13,22H,5,7-9,14H2,(H,31,34);3-4H,1-2H2
InChIKeyJYTZNKNWQDQMOS-UHFFFAOYSA-N
XLogP5.47
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582344
N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582226
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
CID 170582329
(4R)-4,9-difluoro-N-[[2-[7-[(1S)-1-fluoroethyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389673
(4R)-N-[[2-[7-(1-bicyclo[1.1.1]pentanyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389049
(4R)-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170388589
(4R)-4,9-difluoro-5,5-dioxo-N-[[2-(7-prop-1-ynyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 176652107
(4R)-N-[[2-[6-(difluoromethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389872
(4R)-N-[[2-(6-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,2,3,3-tetradeuterio-4,9-difluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170521147
(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170388299
(4R)-4,9-difluoro-N-[[2-[6-[(1R,2R)-2-methylcyclopropyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170391716
(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170549440

Frequently Asked Questions

What is the IUPAC name of difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The IUPAC name of difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (CID 170582213) is difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.
What is the SMILES notation for difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The canonical SMILES for difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is FC(F)C1CC1.O=C(NCc1cc2nc(N3CCOc4cccnc43)ccc2cn1)c1cc(F)c2c(c1)S(=O)C(F)CCO2.
What is the InChIKey of difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The InChIKey is JYTZNKNWQDQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4S.C4H6F2/c27-18-10-16(11-21-24(18)37-8-5-22(28)38(21)35)26(34)31-14-17-12-19-15(13-30-17)3-4-23(32-19)33-7-9-36-20-2-1-6-29-25(20)33;5-4(6)3-1-2-3/h1-4,6,10-13,22H,5,7-9,14H2,(H,31,34);3-4H,1-2H2.
What are the key properties of difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide has a molecular weight of 629.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).