(2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone

C61H62FN9O3S — CID 122527634

About (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone (PubChem CID 122527634) has the molecular formula C61H62FN9O3S and a molecular weight of 1020.29 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone
• PubChem CID: 122527634
• Molecular Formula: C61H62FN9O3S
• Molecular Weight: 1020.29 g/mol
• Exact Mass: 1019.47
• IUPAC Name: (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc3-2)[nH]1)c1ccccc1
• InChI: InChI=1S/C61H62FN9O3S/c1-5-67(6-2)55(38-18-11-9-12-19-38)59(72)69-29-17-23-49(69)57-63-35-46(65-57)40-26-28-48-43(30-40)31-50-45-27-25-41(32-52(45)74-61(71(48)50)54-33-42-22-15-16-24-53(42)75-54)47-36-64-58(66-47)51-34-44(62)37-70(51)60(73)56(68(7-3)8-4)39-20-13-10-14-21-39/h9-16,18-22,24-28,30-33,35-36,44,49,51,55-56,61H,5-8,17,23,29,34,37H2,1-4H3,(H,63,65)(H,64,66)/t44-,49+,51+,55-,56-,61?/m1/s1
• InChIKey: CEASBYUWYGDQTP-COIHSPHZSA-N
• XLogP: 12.68
• TPSA: 118.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.29
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone (CID 122527634) is (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc3-2)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?

The InChIKey is CEASBYUWYGDQTP-COIHSPHZSA-N. The full InChI is InChI=1S/C61H62FN9O3S/c1-5-67(6-2)55(38-18-11-9-12-19-38)59(72)69-29-17-23-49(69)57-63-35-46(65-57)40-26-28-48-43(30-40)31-50-45-27-25-41(32-52(45)74-61(71(48)50)54-33-42-22-15-16-24-53(42)75-54)47-36-64-58(66-47)51-34-44(62)37-70(51)60(73)56(68(7-3)8-4)39-20-13-10-14-21-39/h9-16,18-22,24-28,30-33,35-36,44,49,51,55-56,61H,5-8,17,23,29,34,37H2,1-4H3,(H,63,65)(H,64,66)/t44-,49+,51+,55-,56-,61?/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?

(2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone has a molecular weight of 1020.29 g/mol, XLogP of 12.68, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone is sourced from PubChem (CID 122527634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).