1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C34H30F2N8O3 — CID 172610492

About 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610492) has the molecular formula C34H30F2N8O3 and a molecular weight of 636.66 g/mol. Its IUPAC name is 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172610492
• Molecular Formula: C34H30F2N8O3
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.24
• IUPAC Name: 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CCN(c5ccc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H30F2N8O3/c35-33(36)44-28-7-9-37-18-27(28)26-5-2-22(16-29(26)44)23-3-6-30(38-17-23)41-13-11-40(12-14-41)19-21-1-4-25-24(15-21)20-43(32(25)46)42-10-8-31(45)39-34(42)47/h1-7,9,15-18,33H,8,10-14,19-20H2,(H,39,45,47)
• InChIKey: MZEFWTWOXXXRGU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 106.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610492) is 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(c5ccc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is MZEFWTWOXXXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N8O3/c35-33(36)44-28-7-9-37-18-27(28)26-5-2-22(16-29(26)44)23-3-6-30(38-17-23)41-13-11-40(12-14-41)19-21-1-4-25-24(15-21)20-43(32(25)46)42-10-8-31(45)39-34(42)47/h1-7,9,15-18,33H,8,10-14,19-20H2,(H,39,45,47).

What are the key properties of 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 636.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).