5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

C22H21N3O2 — CID 19833354

IUPAC5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccncc34)O1)N2C
InChIInChI=1S/C22H21N3O2/c1-21(2)17-11-15(26-4)6-7-18(17)25(3)22(21)13-24-20-16-12-23-10-9-14(16)5-8-19(20)27-22/h5-13H,1-4H3
InChIKeyFEXCKJCZYMKWBL-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.46
Rot. Bonds1

About 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (PubChem CID 19833354) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].

Molecular Properties

Compound Name5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
PubChem CID19833354
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccncc34)O1)N2C
InChIInChI=1S/C22H21N3O2/c1-21(2)17-11-15(26-4)6-7-18(17)25(3)22(21)13-24-20-16-12-23-10-9-14(16)5-8-19(20)27-22/h5-13H,1-4H3
InChIKeyFEXCKJCZYMKWBL-UHFFFAOYSA-N
XLogP4.46
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The IUPAC name of 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (CID 19833354) is 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].
What is the SMILES notation for 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The canonical SMILES for 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is COc1ccc2c(c1)C(C)(C)C1(C=Nc3c(ccc4ccncc34)O1)N2C.
What is the InChIKey of 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The InChIKey is FEXCKJCZYMKWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-21(2)17-11-15(26-4)6-7-18(17)25(3)22(21)13-24-20-16-12-23-10-9-14(16)5-8-19(20)27-22/h5-13H,1-4H3.
What are the key properties of 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] has a molecular weight of 359.43 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is sourced from PubChem (CID 19833354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).