methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H48BFN4O6 — CID 137104344

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C38H48BFN4O6/c1-21(2)31(42-35(47)48-7)34(46)44-16-10-11-29(44)32-41-28-13-12-22(17-23(28)33(45)43-32)30-25-20-38(14-8-9-15-38)19-24(25)26(18-27(30)40)39-49-36(3,4)37(5,6)50-39/h12-13,17-18,21,29,31H,8-11,14-16,19-20H2,1-7H3,(H,42,47)(H,41,43,45)/t29-,31-/m0/s1
InChIKeyIYTAORCDNILVFS-SMCANUKXSA-N
MW686.63 g/mol
LogP5.73
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137104344) has the molecular formula C38H48BFN4O6 and a molecular weight of 686.63 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID137104344
Molecular FormulaC38H48BFN4O6
Molecular Weight686.63 g/mol
Exact Mass686.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C38H48BFN4O6/c1-21(2)31(42-35(47)48-7)34(46)44-16-10-11-29(44)32-41-28-13-12-22(17-23(28)33(45)43-32)30-25-20-38(14-8-9-15-38)19-24(25)26(18-27(30)40)39-49-36(3,4)37(5,6)50-39/h12-13,17-18,21,29,31H,8-11,14-16,19-20H2,1-7H3,(H,42,47)(H,41,43,45)/t29-,31-/m0/s1
InChIKeyIYTAORCDNILVFS-SMCANUKXSA-N
XLogP5.73
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137104344) is methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3c(F)cc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IYTAORCDNILVFS-SMCANUKXSA-N. The full InChI is InChI=1S/C38H48BFN4O6/c1-21(2)31(42-35(47)48-7)34(46)44-16-10-11-29(44)32-41-28-13-12-22(17-23(28)33(45)43-32)30-25-20-38(14-8-9-15-38)19-24(25)26(18-27(30)40)39-49-36(3,4)37(5,6)50-39/h12-13,17-18,21,29,31H,8-11,14-16,19-20H2,1-7H3,(H,42,47)(H,41,43,45)/t29-,31-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137104344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).