[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C39H44FN7O7S2 — CID 89172870

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89172870) has the molecular formula C39H44FN7O7S2 and a molecular weight of 805.95 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 89172870
• Molecular Formula: C39H44FN7O7S2
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.27
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2nc(-c3ccc(F)cn3)cs2)C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@@H]12
• InChI: InChI=1S/C39H44FN7O7S2/c40-27-12-15-30(41-20-27)32-23-55-37(43-32)42-31-11-5-3-1-2-4-10-26-19-39(26,36(50)45-56(52,53)29-13-14-29)44-34(48)33-18-28(22-47(33)35(31)49)54-38(51)46-17-16-24-8-6-7-9-25(24)21-46/h4,6-10,12,15,20,23,26,28-29,31,33H,1-3,5,11,13-14,16-19,21-22H2,(H,42,43)(H,44,48)(H,45,50)/b10-4-/t26-,28-,31+,33+,39-/m1/s1
• InChIKey: IOOQPYGHHCOLII-UTWXNVBOSA-N
• XLogP: 4.29
• TPSA: 180.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89172870) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2nc(-c3ccc(F)cn3)cs2)C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is IOOQPYGHHCOLII-UTWXNVBOSA-N. The full InChI is InChI=1S/C39H44FN7O7S2/c40-27-12-15-30(41-20-27)32-23-55-37(43-32)42-31-11-5-3-1-2-4-10-26-19-39(26,36(50)45-56(52,53)29-13-14-29)44-34(48)33-18-28(22-47(33)35(31)49)54-38(51)46-17-16-24-8-6-7-9-25(24)21-46/h4,6-10,12,15,20,23,26,28-29,31,33H,1-3,5,11,13-14,16-19,21-22H2,(H,42,43)(H,44,48)(H,45,50)/b10-4-/t26-,28-,31+,33+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 805.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89172870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).