6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

C30H29FN6O3 — CID 42612980

About 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 42612980) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 42612980
• Molecular Formula: C30H29FN6O3
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(F)ccc54)ncc3C#N)CC1)C(=O)N2
• InChI: InChI=1S/C30H29FN6O3/c1-40-24-3-4-25-19(15-24)6-12-36(30(39)34-25)23-8-10-35(11-9-23)28-16-26(33-18-21(28)17-32)29(38)37-13-7-20-14-22(31)2-5-27(20)37/h2-5,14-16,18,23H,6-13H2,1H3,(H,34,39)
• InChIKey: XHZSPXVTUSGZAE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (CID 42612980) is 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5cc(F)ccc54)ncc3C#N)CC1)C(=O)N2.

What is the InChIKey of 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is XHZSPXVTUSGZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-40-24-3-4-25-19(15-24)6-12-36(30(39)34-25)23-8-10-35(11-9-23)28-16-26(33-18-21(28)17-32)29(38)37-13-7-20-14-22(31)2-5-27(20)37/h2-5,14-16,18,23H,6-13H2,1H3,(H,34,39).

What are the key properties of 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?

6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 540.60 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 42612980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).