1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one

C25H24N2O2 — CID 19778993

IUPAC1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one
SMILESCCC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H24N2O2/c1-5-21(28)17-10-12-18-16(14-17)11-13-22-23(18)26-15-25(29-22)24(2,3)19-8-6-7-9-20(19)27(25)4/h6-15H,5H2,1-4H3
InChIKeyAKVPHKNYJYPLCE-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.65
Rot. Bonds2

About 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one

1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one (PubChem CID 19778993) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one
PubChem CID19778993
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one
SMILESCCC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H24N2O2/c1-5-21(28)17-10-12-18-16(14-17)11-13-22-23(18)26-15-25(29-22)24(2,3)19-8-6-7-9-20(19)27(25)4/h6-15H,5H2,1-4H3
InChIKeyAKVPHKNYJYPLCE-UHFFFAOYSA-N
XLogP5.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one?
The IUPAC name of 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one (CID 19778993) is 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one.
What is the SMILES notation for 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one?
The canonical SMILES for 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one is CCC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C.
What is the InChIKey of 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one?
The InChIKey is AKVPHKNYJYPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-5-21(28)17-10-12-18-16(14-17)11-13-22-23(18)26-15-25(29-22)24(2,3)19-8-6-7-9-20(19)27(25)4/h6-15H,5H2,1-4H3.
What are the key properties of 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one?
1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one has a molecular weight of 384.48 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one is sourced from PubChem (CID 19778993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).