N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C41H42FN3O6 — CID 23930553

IUPACN-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)COc4ccccc43)cc1)c1ccccc12
InChIInChI=1S/C41H42FN3O6/c1-27-38(40(2,3)42)35(23-36(47)43(21-22-46)24-28-11-5-4-6-12-28)51-41(27)31-13-7-8-14-32(31)44(39(41)49)25-29-17-19-30(20-18-29)45-33-15-9-10-16-34(33)50-26-37(45)48/h4-20,27,35,38,46H,21-26H2,1-3H3/t27-,35+,38-,41+/m1/s1
InChIKeyKTTGSLKRQZCJDV-HZTZWCNVSA-N
MW691.80 g/mol
LogP6.30
Rot. Bonds10

About N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23930553) has the molecular formula C41H42FN3O6 and a molecular weight of 691.80 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23930553
Molecular FormulaC41H42FN3O6
Molecular Weight691.80 g/mol
Exact Mass691.31
IUPAC NameN-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)COc4ccccc43)cc1)c1ccccc12
InChIInChI=1S/C41H42FN3O6/c1-27-38(40(2,3)42)35(23-36(47)43(21-22-46)24-28-11-5-4-6-12-28)51-41(27)31-13-7-8-14-32(31)44(39(41)49)25-29-17-19-30(20-18-29)45-33-15-9-10-16-34(33)50-26-37(45)48/h4-20,27,35,38,46H,21-26H2,1-3H3/t27-,35+,38-,41+/m1/s1
InChIKeyKTTGSLKRQZCJDV-HZTZWCNVSA-N
XLogP6.30
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23930553) is N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H](C(C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)COc4ccccc43)cc1)c1ccccc12.
What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is KTTGSLKRQZCJDV-HZTZWCNVSA-N. The full InChI is InChI=1S/C41H42FN3O6/c1-27-38(40(2,3)42)35(23-36(47)43(21-22-46)24-28-11-5-4-6-12-28)51-41(27)31-13-7-8-14-32(31)44(39(41)49)25-29-17-19-30(20-18-29)45-33-15-9-10-16-34(33)50-26-37(45)48/h4-20,27,35,38,46H,21-26H2,1-3H3/t27-,35+,38-,41+/m1/s1.
What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 691.80 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23930553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).