[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate

C24H23F3N2O5 — CID 68597483

IUPAC[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate
SMILESCN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(OC(=O)C(F)(F)F)cc21
InChIInChI=1S/C24H23F3N2O5/c1-28-8-10-33-20-11-16(19(12-18(20)28)34-23(31)24(25,26)27)21-15-6-2-3-7-17(15)29(22(21)30)13-14-5-4-9-32-14/h2-3,6-7,11-12,14,21H,4-5,8-10,13H2,1H3/t14-,21?/m1/s1
InChIKeyMRBAOKZRGLYNMW-CKAQCJTGSA-N
MW476.45 g/mol
LogP3.64
Rot. Bonds4

About [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate

[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate (PubChem CID 68597483) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate
PubChem CID68597483
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate
SMILESCN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(OC(=O)C(F)(F)F)cc21
InChIInChI=1S/C24H23F3N2O5/c1-28-8-10-33-20-11-16(19(12-18(20)28)34-23(31)24(25,26)27)21-15-6-2-3-7-17(15)29(22(21)30)13-14-5-4-9-32-14/h2-3,6-7,11-12,14,21H,4-5,8-10,13H2,1H3/t14-,21?/m1/s1
InChIKeyMRBAOKZRGLYNMW-CKAQCJTGSA-N
XLogP3.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate (CID 68597483) is [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate is CN1CCOc2cc(C3C(=O)N(C[C@H]4CCCO4)c4ccccc43)c(OC(=O)C(F)(F)F)cc21.
What is the InChIKey of [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate?
The InChIKey is MRBAOKZRGLYNMW-CKAQCJTGSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-28-8-10-33-20-11-16(19(12-18(20)28)34-23(31)24(25,26)27)21-15-6-2-3-7-17(15)29(22(21)30)13-14-5-4-9-32-14/h2-3,6-7,11-12,14,21H,4-5,8-10,13H2,1H3/t14-,21?/m1/s1.
What are the key properties of [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate?
[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 476.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68597483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).