1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]

C29H26N2O — CID 22088210

IUPAC1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]
SMILESCc1ccc(C)c2c1C(C)(C)N(c1ccccc1)C21C=Nc2c(ccc3ccccc23)O1
InChIInChI=1S/C29H26N2O/c1-19-14-15-20(2)26-25(19)28(3,4)31(22-11-6-5-7-12-22)29(26)18-30-27-23-13-9-8-10-21(23)16-17-24(27)32-29/h5-18H,1-4H3
InChIKeyKWWLFMIBIFDQNQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.16
Rot. Bonds1

About 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]

1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole] (PubChem CID 22088210) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole].

Molecular Properties

Compound Name1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]
PubChem CID22088210
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]
SMILESCc1ccc(C)c2c1C(C)(C)N(c1ccccc1)C21C=Nc2c(ccc3ccccc23)O1
InChIInChI=1S/C29H26N2O/c1-19-14-15-20(2)26-25(19)28(3,4)31(22-11-6-5-7-12-22)29(26)18-30-27-23-13-9-8-10-21(23)16-17-24(27)32-29/h5-18H,1-4H3
InChIKeyKWWLFMIBIFDQNQ-UHFFFAOYSA-N
XLogP7.16
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]
CID 101446608
1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 58596596
(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 6990035
9-[[4-[(E)-1-(2',3',3',4',6,7'-hexamethylspiro[1,4-benzoxazine-2,1'-isoindole]-5-yl)but-1-en-2-yl]oxy-6-[(3E)-penta-1,3-dien-3-yl]oxy-1,3,5-triazin-2-yl]oxy]-2',3',3',4',7'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,1'-isoindole]
CID 142003836
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22894455
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
1,1,4,7-tetramethyl-3-methylidene-2-phenylisoindole;hydroiodide
CID 70038189
3,3-dimethyl-1-phenyl-1,2-dihydrobenzo[f][1,3]benzoxazine
CID 73001495
5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 67798817

Frequently Asked Questions

What is the IUPAC name of 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]?
The IUPAC name of 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole] (CID 22088210) is 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole].
What is the SMILES notation for 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]?
The canonical SMILES for 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole] is Cc1ccc(C)c2c1C(C)(C)N(c1ccccc1)C21C=Nc2c(ccc3ccccc23)O1.
What is the InChIKey of 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]?
The InChIKey is KWWLFMIBIFDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c1-19-14-15-20(2)26-25(19)28(3,4)31(22-11-6-5-7-12-22)29(26)18-30-27-23-13-9-8-10-21(23)16-17-24(27)32-29/h5-18H,1-4H3.
What are the key properties of 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]?
1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole] has a molecular weight of 418.54 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole] is sourced from PubChem (CID 22088210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).