[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H49FN6O9S — CID 164612634

IUPAC[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)O[C@@H]5CCC[C@H]5F)C(=O)N4C3)nc2c1
InChIInChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7+/t23-,25-,26-,28+,30+,31-,38-/m1/s1
InChIKeyTURVLKLYHQZYDB-ADDMGZETSA-N
MW784.91 g/mol
LogP3.67
Rot. Bonds8

About [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 164612634) has the molecular formula C38H49FN6O9S and a molecular weight of 784.91 g/mol. Its IUPAC name is [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID164612634
Molecular FormulaC38H49FN6O9S
Molecular Weight784.91 g/mol
Exact Mass784.33
IUPAC Name[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)O[C@@H]5CCC[C@H]5F)C(=O)N4C3)nc2c1
InChIInChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7+/t23-,25-,26-,28+,30+,31-,38-/m1/s1
InChIKeyTURVLKLYHQZYDB-ADDMGZETSA-N
XLogP3.67
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

(1-methylcyclobutyl) N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164625489
[(1R)-1-cyclopropylethyl] N-[(1S,4R,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 155380336
[(1S)-1-cyclopropylethyl] N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 175751570
[(2S)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164623180
cyclopropyl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822360
methyl N-[(2S)-1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 138756233
[1-[[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 146443200
(1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 162620299
pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822338
tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005399
(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67288724
N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
CID 67288540

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 164612634) is [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C/CCCCC[C@H](NC(=O)O[C@@H]5CCC[C@H]5F)C(=O)N4C3)nc2c1.
What is the InChIKey of [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is TURVLKLYHQZYDB-ADDMGZETSA-N. The full InChI is InChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7+/t23-,25-,26-,28+,30+,31-,38-/m1/s1.
What are the key properties of [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
[(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 784.91 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-fluorocyclopentyl] N-[(1S,4R,6S,7E,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 164612634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).