[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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

C39H48F2N6O7 — CID 59554366

IUPAC[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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
SMILESC[C@H](NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)c1ccc(F)cn1
InChIInChI=1S/C39H48F2N6O7/c1-23(30-16-15-26(40)19-42-30)43-35(50)39-18-25(39)12-8-6-5-7-9-14-31(44-36(51)54-38(2,3)4)34(49)47-21-27(17-32(47)33(48)45-39)53-37(52)46-20-24-11-10-13-29(41)28(24)22-46/h8,10-13,15-16,19,23,25,27,31-32H,5-7,9,14,17-18,20-22H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/b12-8-/t23-,25-,27+,31-,32-,39+/m0/s1
InChIKeySBIXQFCREMVXOV-NGHHHQOKSA-N
MW750.84 g/mol
LogP4.95
Rot. Bonds5

About [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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

[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 (PubChem CID 59554366) has the molecular formula C39H48F2N6O7 and a molecular weight of 750.84 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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.

Molecular Properties

Compound Name[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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
PubChem CID59554366
Molecular FormulaC39H48F2N6O7
Molecular Weight750.84 g/mol
Exact Mass750.36
IUPAC Name[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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
SMILESC[C@H](NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)c1ccc(F)cn1
InChIInChI=1S/C39H48F2N6O7/c1-23(30-16-15-26(40)19-42-30)43-35(50)39-18-25(39)12-8-6-5-7-9-14-31(44-36(51)54-38(2,3)4)34(49)47-21-27(17-32(47)33(48)45-39)53-37(52)46-20-24-11-10-13-29(41)28(24)22-46/h8,10-13,15-16,19,23,25,27,31-32H,5-7,9,14,17-18,20-22H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/b12-8-/t23-,25-,27+,31-,32-,39+/m0/s1
InChIKeySBIXQFCREMVXOV-NGHHHQOKSA-N
XLogP4.95
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.84
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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?
The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 (CID 59554366) is [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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.
What is the SMILES notation for [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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?
The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 is C[C@H](NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)c1ccc(F)cn1.
What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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?
The InChIKey is SBIXQFCREMVXOV-NGHHHQOKSA-N. The full InChI is InChI=1S/C39H48F2N6O7/c1-23(30-16-15-26(40)19-42-30)43-35(50)39-18-25(39)12-8-6-5-7-9-14-31(44-36(51)54-38(2,3)4)34(49)47-21-27(17-32(47)33(48)45-39)53-37(52)46-20-24-11-10-13-29(41)28(24)22-46/h8,10-13,15-16,19,23,25,27,31-32H,5-7,9,14,17-18,20-22H2,1-4H3,(H,43,50)(H,44,51)(H,45,48)/b12-8-/t23-,25-,27+,31-,32-,39+/m0/s1.
What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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?
[(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 has a molecular weight of 750.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14S,18R)-4-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]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 is sourced from PubChem (CID 59554366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).