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

C39H46FN3O7S — CID 58176687

IUPAC[(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H46FN3O7S/c1-38(17-18-38)51(48,49)41-36(46)39-21-29(39)15-9-4-2-3-8-13-27(19-26-11-6-5-7-12-26)35(45)43-24-30(20-33(43)34(44)22-39)50-37(47)42-23-28-14-10-16-32(40)31(28)25-42/h5-7,9-12,14-16,27,29-30,33H,2-4,8,13,17-25H2,1H3,(H,41,46)/b15-9-/t27-,29+,30-,33+,39-/m1/s1
InChIKeyBQFSGTLCKDNWDN-FZZOPZIJSA-N
MW719.88 g/mol
LogP5.59
Rot. Bonds6

About [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58176687) has the molecular formula C39H46FN3O7S and a molecular weight of 719.88 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID58176687
Molecular FormulaC39H46FN3O7S
Molecular Weight719.88 g/mol
Exact Mass719.30
IUPAC Name[(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C39H46FN3O7S/c1-38(17-18-38)51(48,49)41-36(46)39-21-29(39)15-9-4-2-3-8-13-27(19-26-11-6-5-7-12-26)35(45)43-24-30(20-33(43)34(44)22-39)50-37(47)42-23-28-14-10-16-32(40)31(28)25-42/h5-7,9-12,14-16,27,29-30,33H,2-4,8,13,17-25H2,1H3,(H,41,46)/b15-9-/t27-,29+,30-,33+,39-/m1/s1
InChIKeyBQFSGTLCKDNWDN-FZZOPZIJSA-N
XLogP5.59
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 55.59
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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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

(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
(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
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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 70826640
(1R,21S,24S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16,16-dimethyl-21-(1-methylcyclohexyl)-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 46228930
[(1S,4R,6S,7Z,14S,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 68187077
[(1S,4R,6R,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68187115
(2R,6S,13aR,14aR,16aS)-6-(tert-butoxycarbonylamino)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxohexadecahydro-1H-cyclopropa(i)pyrrolo[1,2-e][1,5,8]oxadiazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate
CID 68790970
[(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 86573009
[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-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 86573010
[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 86573567
[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 86573568
(1R,21S,24S)-21-Cyclohexyl-N-((1R,2R)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-ethylcyclopropyl)-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]-heptacosa-6,8,10-triene-24-carboxamide
CID 45378237

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58176687) is [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@H]2C3)CC1.
What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 BQFSGTLCKDNWDN-FZZOPZIJSA-N. The full InChI is InChI=1S/C39H46FN3O7S/c1-38(17-18-38)51(48,49)41-36(46)39-21-29(39)15-9-4-2-3-8-13-27(19-26-11-6-5-7-12-26)35(45)43-24-30(20-33(43)34(44)22-39)50-37(47)42-23-28-14-10-16-32(40)31(28)25-42/h5-7,9-12,14-16,27,29-30,33H,2-4,8,13,17-25H2,1H3,(H,41,46)/b15-9-/t27-,29+,30-,33+,39-/m1/s1.
What are the key properties of [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 719.88 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14R,18R)-14-benzyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 58176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).