9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C25H26N2O2 — CID 14048240

IUPAC9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2cc(C)c(C)cc2C1(C)C
InChIInChI=1S/C25H26N2O2/c1-15-11-20-21(12-16(15)2)27(5)25(24(20,3)4)14-26-23-19-13-18(28-6)9-7-17(19)8-10-22(23)29-25/h7-14H,1-6H3
InChIKeyLEFLOQWREHLINR-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.68
Rot. Bonds1

About 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 14048240) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID14048240
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2cc(C)c(C)cc2C1(C)C
InChIInChI=1S/C25H26N2O2/c1-15-11-20-21(12-16(15)2)27(5)25(24(20,3)4)14-26-23-19-13-18(28-6)9-7-17(19)8-10-22(23)29-25/h7-14H,1-6H3
InChIKeyLEFLOQWREHLINR-UHFFFAOYSA-N
XLogP5.68
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 14048240) is 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is COc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2cc(C)c(C)cc2C1(C)C.
What is the InChIKey of 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is LEFLOQWREHLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-15-11-20-21(12-16(15)2)27(5)25(24(20,3)4)14-26-23-19-13-18(28-6)9-7-17(19)8-10-22(23)29-25/h7-14H,1-6H3.
What are the key properties of 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 386.50 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 14048240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).