[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C32H40FN3O7S — CID 58176616

IUPAC[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C32H40FN3O7S/c1-20-8-5-3-2-4-6-10-22-15-32(22,30(39)34-44(41,42)24-12-13-24)16-28(37)27-14-23(18-36(27)29(20)38)43-31(40)35-17-21-9-7-11-26(33)25(21)19-35/h6-7,9-11,20,22-24,27H,2-5,8,12-19H2,1H3,(H,34,39)/b10-6-/t20-,22-,23+,27-,32+/m0/s1
InChIKeyXQBLXGVNJKGUKX-FTSIMUONSA-N
MW629.75 g/mol
LogP3.98
Rot. Bonds4

About [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176616) has the molecular formula C32H40FN3O7S and a molecular weight of 629.75 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID58176616
Molecular FormulaC32H40FN3O7S
Molecular Weight629.75 g/mol
Exact Mass629.26
IUPAC Name[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C32H40FN3O7S/c1-20-8-5-3-2-4-6-10-22-15-32(22,30(39)34-44(41,42)24-12-13-24)16-28(37)27-14-23(18-36(27)29(20)38)43-31(40)35-17-21-9-7-11-26(33)25(21)19-35/h6-7,9-11,20,22-24,27H,2-5,8,12-19H2,1H3,(H,34,39)/b10-6-/t20-,22-,23+,27-,32+/m0/s1
InChIKeyXQBLXGVNJKGUKX-FTSIMUONSA-N
XLogP3.98
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

Vaniprevir
CID 24765256
Danoprevir
CID 11285588
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 16068840
(1R,20S,23S)-20-tert-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10-triene-23-carboxamide
CID 45379350
(1R,20S,23S)-20-tert-Butyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10-triene-23-carboxamide
CID 45379497
(1R,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 46228923
(1R,21S,24S)-21-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
CID 46228929
[(1S,4R,6S,7Z,14S,18R)-4-[(cyclopropylsulfonylamino)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 46931004
Danoprevir (RG7227)
CID 56841889
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-10,10-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68184053
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68187296
(2R,6S,13aR, 14aR,16aS)-6-(tert-butoxycarbonylamino)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxohexadecahydro-1H-cyclopropa(j)pyrrolo[1,2-f][1,6,9]oxadiazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate
CID 68787338

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176616) is [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is XQBLXGVNJKGUKX-FTSIMUONSA-N. The full InChI is InChI=1S/C32H40FN3O7S/c1-20-8-5-3-2-4-6-10-22-15-32(22,30(39)34-44(41,42)24-12-13-24)16-28(37)27-14-23(18-36(27)29(20)38)43-31(40)35-17-21-9-7-11-26(33)25(21)19-35/h6-7,9-11,20,22-24,27H,2-5,8,12-19H2,1H3,(H,34,39)/b10-6-/t20-,22-,23+,27-,32+/m0/s1.
What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 629.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).