1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one

C49H63F4N7O3 — CID 123290448

About 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one

1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one (PubChem CID 123290448) has the molecular formula C49H63F4N7O3 and a molecular weight of 874.08 g/mol. Its IUPAC name is 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one
• PubChem CID: 123290448
• Molecular Formula: C49H63F4N7O3
• Molecular Weight: 874.08 g/mol
• Exact Mass: 873.49
• IUPAC Name: 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one
• SMILES: CCc1cc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CC(F)(F)CN6C(=O)C(C(C)C)C(CC)CC)[nH]5)ccc4n2C(CC)O3)[nH]c1C1CC(F)(F)CN1C(=O)C(N)C(C)C
• InChI: InChI=1S/C49H63F4N7O3/c1-9-28(10-2)42(26(5)6)46(61)59-25-49(52,53)22-39(59)45-55-23-35(57-45)30-14-16-36-32(17-30)19-37-33-15-13-31(20-40(33)63-41(12-4)60(36)37)34-18-29(11-3)44(56-34)38-21-48(50,51)24-58(38)47(62)43(54)27(7)8/h14,16-20,23,26-28,38-39,41-43,56H,9-13,15,21-22,24-25,54H2,1-8H3,(H,55,57)
• InChIKey: OXNLWBAWMHULPD-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.08
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one?

The IUPAC name of 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one (CID 123290448) is 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one.

What is the SMILES notation for 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one?

The canonical SMILES for 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one is CCc1cc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CC(F)(F)CN6C(=O)C(C(C)C)C(CC)CC)[nH]5)ccc4n2C(CC)O3)[nH]c1C1CC(F)(F)CN1C(=O)C(N)C(C)C.

What is the InChIKey of 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one?

The InChIKey is OXNLWBAWMHULPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F4N7O3/c1-9-28(10-2)42(26(5)6)46(61)59-25-49(52,53)22-39(59)45-55-23-35(57-45)30-14-16-36-32(17-30)19-37-33-15-13-31(20-40(33)63-41(12-4)60(36)37)34-18-29(11-3)44(56-34)38-21-48(50,51)24-58(38)47(62)43(54)27(7)8/h14,16-20,23,26-28,38-39,41-43,56H,9-13,15,21-22,24-25,54H2,1-8H3,(H,55,57).

What are the key properties of 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one?

1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one has a molecular weight of 874.08 g/mol, XLogP of 10.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-[5-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-4-ethyl-1H-pyrrol-2-yl]-6-ethyl-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-ethyl-2-propan-2-ylpentan-1-one is sourced from PubChem (CID 123290448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).