(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone

C60H63F2N9O3S — CID 122527660

IUPAC(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C60H63F2N9O3S/c1-5-67(6-2)54(37-15-11-9-12-16-37)58(72)69-34-42(61)30-49(69)56-63-32-45(65-56)39-22-24-47-41(27-39)28-48-44-23-21-40(29-51(44)74-60(71(47)48)53-26-25-52(75-53)36-19-20-36)46-33-64-57(66-46)50-31-43(62)35-70(50)59(73)55(68(7-3)8-4)38-17-13-10-14-18-38/h9-18,21-29,32-33,36,42-43,49-50,54-55,60H,5-8,19-20,30-31,34-35H2,1-4H3,(H,63,65)(H,64,66)/t42-,43-,49+,50+,54-,55-,60?/m1/s1
InChIKeyMSJWYKFPIVRMSE-VMILDNGXSA-N
MW1028.29 g/mol
LogP12.36
Rot. Bonds16

About (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone

(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone (PubChem CID 122527660) has the molecular formula C60H63F2N9O3S and a molecular weight of 1028.29 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone
PubChem CID122527660
Molecular FormulaC60H63F2N9O3S
Molecular Weight1028.29 g/mol
Exact Mass1027.47
IUPAC Name(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C60H63F2N9O3S/c1-5-67(6-2)54(37-15-11-9-12-16-37)58(72)69-34-42(61)30-49(69)56-63-32-45(65-56)39-22-24-47-41(27-39)28-48-44-23-21-40(29-51(44)74-60(71(47)48)53-26-25-52(75-53)36-19-20-36)46-33-64-57(66-46)50-31-43(62)35-70(50)59(73)55(68(7-3)8-4)38-17-13-10-14-18-38/h9-18,21-29,32-33,36,42-43,49-50,54-55,60H,5-8,19-20,30-31,34-35H2,1-4H3,(H,63,65)(H,64,66)/t42-,43-,49+,50+,54-,55-,60?/m1/s1
InChIKeyMSJWYKFPIVRMSE-VMILDNGXSA-N
XLogP12.36
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.29
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?
The IUPAC name of (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone (CID 122527660) is (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?
The canonical SMILES for (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?
The InChIKey is MSJWYKFPIVRMSE-VMILDNGXSA-N. The full InChI is InChI=1S/C60H63F2N9O3S/c1-5-67(6-2)54(37-15-11-9-12-16-37)58(72)69-34-42(61)30-49(69)56-63-32-45(65-56)39-22-24-47-41(27-39)28-48-44-23-21-40(29-51(44)74-60(71(47)48)53-26-25-52(75-53)36-19-20-36)46-33-64-57(66-46)50-31-43(62)35-70(50)59(73)55(68(7-3)8-4)38-17-13-10-14-18-38/h9-18,21-29,32-33,36,42-43,49-50,54-55,60H,5-8,19-20,30-31,34-35H2,1-4H3,(H,63,65)(H,64,66)/t42-,43-,49+,50+,54-,55-,60?/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone?
(2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone has a molecular weight of 1028.29 g/mol, XLogP of 12.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-2-[5-[6-(5-cyclopropylthiophen-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]-4-fluoropyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone is sourced from PubChem (CID 122527660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).