(6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C34H35FN6O3 — CID 70808111

About (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 70808111) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 70808111
• Molecular Formula: C34H35FN6O3
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.28
• IUPAC Name: (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccc(F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C34H35FN6O3/c1-23-20-27-28(36-22-26-6-4-14-40(26)33(27)42)21-30(23)44-19-5-12-38-15-17-39(18-16-38)34(43)31-29-7-2-3-13-41(29)32(37-31)24-8-10-25(35)11-9-24/h2-3,7-11,13,20-22,26H,4-6,12,14-19H2,1H3/t26-/m0/s1
• InChIKey: OFMSFUMUTGQVJD-SANMLTNESA-N
• XLogP: 5.00
• TPSA: 82.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 70808111) is (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccc(F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is OFMSFUMUTGQVJD-SANMLTNESA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-23-20-27-28(36-22-26-6-4-14-40(26)33(27)42)21-30(23)44-19-5-12-38-15-17-39(18-16-38)34(43)31-29-7-2-3-13-41(29)32(37-31)24-8-10-25(35)11-9-24/h2-3,7-11,13,20-22,26H,4-6,12,14-19H2,1H3/t26-/m0/s1.

What are the key properties of (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 594.69 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[4-[3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 70808111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).