2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide

C38H34FN3O4 — CID 118957113

IUPAC2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESC[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O
InChIInChI=1S/C38H34FN3O4/c1-25(27-14-15-27)41(23-26-12-16-31(39)17-13-26)34(43)24-42-36(44)38(46-37(42)45)21-20-30-22-32(18-19-33(30)38)40-35(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,16-19,22,25,27H,14-15,20-21,23-24H2,1H3/t25-,38?/m0/s1
InChIKeyHUWUQZIYXJRCKN-RAMHPWKZSA-N
MW615.71 g/mol
LogP6.94
Rot. Bonds9

About 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 118957113) has the molecular formula C38H34FN3O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID118957113
Molecular FormulaC38H34FN3O4
Molecular Weight615.71 g/mol
Exact Mass615.25
IUPAC Name2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESC[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O
InChIInChI=1S/C38H34FN3O4/c1-25(27-14-15-27)41(23-26-12-16-31(39)17-13-26)34(43)24-42-36(44)38(46-37(42)45)21-20-30-22-32(18-19-33(30)38)40-35(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,16-19,22,25,27H,14-15,20-21,23-24H2,1H3/t25-,38?/m0/s1
InChIKeyHUWUQZIYXJRCKN-RAMHPWKZSA-N
XLogP6.94
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 118957113) is 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide is C[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)OC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)C1=O.
What is the InChIKey of 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HUWUQZIYXJRCKN-RAMHPWKZSA-N. The full InChI is InChI=1S/C38H34FN3O4/c1-25(27-14-15-27)41(23-26-12-16-31(39)17-13-26)34(43)24-42-36(44)38(46-37(42)45)21-20-30-22-32(18-19-33(30)38)40-35(28-8-4-2-5-9-28)29-10-6-3-7-11-29/h2-13,16-19,22,25,27H,14-15,20-21,23-24H2,1H3/t25-,38?/m0/s1.
What are the key properties of 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 615.71 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzhydrylideneamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(1S)-1-cyclopropylethyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 118957113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).