2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

C38H49F2N5O8S — CID 123941468

IUPAC2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
SMILESCCc1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OCC(F)F)C(=O)N3C2)c(C)nc2ccccc12
InChIInChI=1S/C38H49F2N5O8S/c1-4-26-27-13-10-11-14-28(27)41-23(2)32(26)53-25-20-30-33(46)43-38(35(48)44-54(50,51)37(3)18-19-37)17-16-24(38)12-8-6-5-7-9-15-29(34(47)45(30)21-25)42-36(49)52-22-31(39)40/h8,10-14,24-25,29-31H,4-7,9,15-22H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)
InChIKeyLADKWOTVTAFYHN-UHFFFAOYSA-N
MW773.90 g/mol
LogP4.60
Rot. Bonds9

About 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate

2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (PubChem CID 123941468) has the molecular formula C38H49F2N5O8S and a molecular weight of 773.90 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
PubChem CID123941468
Molecular FormulaC38H49F2N5O8S
Molecular Weight773.90 g/mol
Exact Mass773.33
IUPAC Name2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
SMILESCCc1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OCC(F)F)C(=O)N3C2)c(C)nc2ccccc12
InChIInChI=1S/C38H49F2N5O8S/c1-4-26-27-13-10-11-14-28(27)41-23(2)32(26)53-25-20-30-33(46)43-38(35(48)44-54(50,51)37(3)18-19-37)17-16-24(38)12-8-6-5-7-9-15-29(34(47)45(30)21-25)42-36(49)52-22-31(39)40/h8,10-14,24-25,29-31H,4-7,9,15-22H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)
InChIKeyLADKWOTVTAFYHN-UHFFFAOYSA-N
XLogP4.60
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.90
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-[(1'S,3S,4'R,7'S,8'Z,15'S)-1,1-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 144571490
2,2-dimethylpropyl N-[19-[4-(1-fluoroethyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate
CID 123310382
tert-butyl N-[(7E)-18-isoquinolin-1-yloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68748366
tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
CID 123395851
19-(7-fluoro-3-methylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
CID 123246486
N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
CID 71041363
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;1-methylcyclopropane-1-sulfonamide
CID 159045820
(1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
CID 131982843
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123415818
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 56967924
(1-methylcyclopropyl) N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
CID 123266813
N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57411861

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate (CID 123941468) is 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is CCc1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OCC(F)F)C(=O)N3C2)c(C)nc2ccccc12.
What is the InChIKey of 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
The InChIKey is LADKWOTVTAFYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F2N5O8S/c1-4-26-27-13-10-11-14-28(27)41-23(2)32(26)53-25-20-30-33(46)43-38(35(48)44-54(50,51)37(3)18-19-37)17-16-24(38)12-8-6-5-7-9-15-29(34(47)45(30)21-25)42-36(49)52-22-31(39)40/h8,10-14,24-25,29-31H,4-7,9,15-22H2,1-3H3,(H,42,49)(H,43,46)(H,44,48).
What are the key properties of 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate?
2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate has a molecular weight of 773.90 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[19-(4-ethyl-2-methylquinolin-3-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-15-yl]carbamate is sourced from PubChem (CID 123941468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).