tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C41H44FN5O4 — CID 134274989

IUPACtert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC/C=C(\NCC)c1ccc2c(c1)cc1n2C(c2ccc3c(c2)OCCC3)Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc(F)c2-1
InChIInChI=1S/C41H44FN5O4/c1-6-30(43-7-2)25-14-15-32-28(18-25)20-34-37-29(42)19-27(31-23-44-38(45-31)33-11-8-16-46(33)40(48)51-41(3,4)5)22-36(37)50-39(47(32)34)26-13-12-24-10-9-17-49-35(24)21-26/h6,12-15,18-23,33,39,43H,7-11,16-17H2,1-5H3,(H,44,45)/b30-6-/t33-,39?/m0/s1
InChIKeyXISDYYCIQOJCOW-ZXVMMMKSSA-N
MW689.83 g/mol
LogP9.14
Rot. Bonds6

About tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 134274989) has the molecular formula C41H44FN5O4 and a molecular weight of 689.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID134274989
Molecular FormulaC41H44FN5O4
Molecular Weight689.83 g/mol
Exact Mass689.34
IUPAC Nametert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC/C=C(\NCC)c1ccc2c(c1)cc1n2C(c2ccc3c(c2)OCCC3)Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc(F)c2-1
InChIInChI=1S/C41H44FN5O4/c1-6-30(43-7-2)25-14-15-32-28(18-25)20-34-37-29(42)19-27(31-23-44-38(45-31)33-11-8-16-46(33)40(48)51-41(3,4)5)22-36(37)50-39(47(32)34)26-13-12-24-10-9-17-49-35(24)21-26/h6,12-15,18-23,33,39,43H,7-11,16-17H2,1-5H3,(H,44,45)/b30-6-/t33-,39?/m0/s1
InChIKeyXISDYYCIQOJCOW-ZXVMMMKSSA-N
XLogP9.14
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 134274989) is tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is C/C=C(\NCC)c1ccc2c(c1)cc1n2C(c2ccc3c(c2)OCCC3)Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc(F)c2-1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XISDYYCIQOJCOW-ZXVMMMKSSA-N. The full InChI is InChI=1S/C41H44FN5O4/c1-6-30(43-7-2)25-14-15-32-28(18-25)20-34-37-29(42)19-27(31-23-44-38(45-31)33-11-8-16-46(33)40(48)51-41(3,4)5)22-36(37)50-39(47(32)34)26-13-12-24-10-9-17-49-35(24)21-26/h6,12-15,18-23,33,39,43H,7-11,16-17H2,1-5H3,(H,44,45)/b30-6-/t33-,39?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 689.83 g/mol, XLogP of 9.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[(Z)-1-(ethylamino)prop-1-enyl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134274989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).