[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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

C39H46F3N5O9S — CID 70294026

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)c(F)c2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C39H46F3N5O9S/c1-38(2,3)56-36(51)43-31-13-8-6-4-5-7-11-25-18-39(25,35(50)45-57(53,54)22-23-14-15-29(41)30(42)16-23)44-33(48)32-17-26(20-47(32)34(31)49)55-37(52)46-19-24-10-9-12-28(40)27(24)21-46/h7,9-12,14-16,25-26,31-32H,4-6,8,13,17-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/b11-7-/t25-,26-,31+,32+,39-/m1/s1
InChIKeyNNSZCHAZNDSGAB-XGLVGLLMSA-N
MW817.88 g/mol
LogP4.46
Rot. Bonds6

About [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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

[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 (PubChem CID 70294026) has the molecular formula C39H46F3N5O9S and a molecular weight of 817.88 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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
PubChem CID70294026
Molecular FormulaC39H46F3N5O9S
Molecular Weight817.88 g/mol
Exact Mass817.30
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)c(F)c2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C39H46F3N5O9S/c1-38(2,3)56-36(51)43-31-13-8-6-4-5-7-11-25-18-39(25,35(50)45-57(53,54)22-23-14-15-29(41)30(42)16-23)44-33(48)32-17-26(20-47(32)34(31)49)55-37(52)46-19-24-10-9-12-28(40)27(24)21-46/h7,9-12,14-16,25-26,31-32H,4-6,8,13,17-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/b11-7-/t25-,26-,31+,32+,39-/m1/s1
InChIKeyNNSZCHAZNDSGAB-XGLVGLLMSA-N
XLogP4.46
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.88
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 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

[(1S,4R,6S,14S,18R)-4-[(3-chlorophenyl)methylsulfonylcarbamoyl]-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 91577008
[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxyphenyl)methylsulfonylcarbamoyl]-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 70996071
[(4R,6S,7Z,14S,18R)-4-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]-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;ethane
CID 123693519
[(1S,4R,6S,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-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 91049738
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-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 87366388
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89163047
[(1S,4S,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25141966
methyl (1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58388263
[(1S,4R,6S,7Z,14S,18R)-4-(1-benzofuran-2-ylsulfonylcarbamoyl)-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 70902917
[(7Z)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-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 70293755
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90930806
[(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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 25116157

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 70294026) is [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(F)c(F)c2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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?
The InChIKey is NNSZCHAZNDSGAB-XGLVGLLMSA-N. The full InChI is InChI=1S/C39H46F3N5O9S/c1-38(2,3)56-36(51)43-31-13-8-6-4-5-7-11-25-18-39(25,35(50)45-57(53,54)22-23-14-15-29(41)30(42)16-23)44-33(48)32-17-26(20-47(32)34(31)49)55-37(52)46-19-24-10-9-12-28(40)27(24)21-46/h7,9-12,14-16,25-26,31-32H,4-6,8,13,17-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/b11-7-/t25-,26-,31+,32+,39-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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?
[(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 has a molecular weight of 817.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]-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 is sourced from PubChem (CID 70294026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).