3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C30H29F2N7O — CID 77194647

About 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 77194647) has the molecular formula C30H29F2N7O and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 77194647
• Molecular Formula: C30H29F2N7O
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: CC1Oc2cc(-c3cnc(C4CC(F)(F)CN4)[nH]3)ccc2-c2cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3n21
• InChI: InChI=1S/C30H29F2N7O/c1-16-39-25-7-5-17(23-13-34-28(37-23)21-3-2-8-33-21)9-19(25)10-26(39)20-6-4-18(11-27(20)40-16)24-14-35-29(38-24)22-12-30(31,32)15-36-22/h4-7,9-11,13-14,16,21-22,33,36H,2-3,8,12,15H2,1H3,(H,34,37)(H,35,38)
• InChIKey: ZVECIDVXOIYQHO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 77194647) is 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC1Oc2cc(-c3cnc(C4CC(F)(F)CN4)[nH]3)ccc2-c2cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3n21.

What is the InChIKey of 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is ZVECIDVXOIYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O/c1-16-39-25-7-5-17(23-13-34-28(37-23)21-3-2-8-33-21)9-19(25)10-26(39)20-6-4-18(11-27(20)40-16)24-14-35-29(38-24)22-12-30(31,32)15-36-22/h4-7,9-11,13-14,16,21-22,33,36H,2-3,8,12,15H2,1H3,(H,34,37)(H,35,38).

What are the key properties of 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 541.61 g/mol, XLogP of 6.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,4-difluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-6-methyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 77194647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).