3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H27FIN5O3 — CID 152989749

About 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 152989749) has the molecular formula C28H27FIN5O3 and a molecular weight of 627.46 g/mol. Its IUPAC name is 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 152989749
• Molecular Formula: C28H27FIN5O3
• Molecular Weight: 627.46 g/mol
• Exact Mass: 627.11
• IUPAC Name: 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: O=C(c1cc(N2CCC(N3CCc4cc(O)ccc4NC3=O)CC2)c(I)cn1)N1CCc2cc(F)ccc21
• InChI: InChI=1S/C28H27FIN5O3/c29-19-1-4-25-18(13-19)6-12-35(25)27(37)24-15-26(22(30)16-31-24)33-9-7-20(8-10-33)34-11-5-17-14-21(36)2-3-23(17)32-28(34)38/h1-4,13-16,20,36H,5-12H2,(H,32,38)
• InChIKey: UWAQSKWAIYNHIG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 152989749) is 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is O=C(c1cc(N2CCC(N3CCc4cc(O)ccc4NC3=O)CC2)c(I)cn1)N1CCc2cc(F)ccc21.

What is the InChIKey of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is UWAQSKWAIYNHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FIN5O3/c29-19-1-4-25-18(13-19)6-12-35(25)27(37)24-15-26(22(30)16-31-24)33-9-7-20(8-10-33)34-11-5-17-14-21(36)2-3-23(17)32-28(34)38/h1-4,13-16,20,36H,5-12H2,(H,32,38).

What are the key properties of 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 627.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(5-fluoro-2,3-dihydroindole-1-carbonyl)-5-iodo-4-pyridinyl]piperidin-4-yl]-7-hydroxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 152989749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).