1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

C28H33N3O — CID 19833333

IUPAC1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCN1c2ccc(C)c(C)c2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C28H33N3O/c1-6-7-8-9-16-31-23-12-10-19(2)20(3)25(23)27(4,5)28(31)18-30-26-22-17-29-15-14-21(22)11-13-24(26)32-28/h10-15,17-18H,6-9,16H2,1-5H3
InChIKeyDPAHKXZKMSUFJB-UHFFFAOYSA-N
MW427.59 g/mol
LogP7.02
Rot. Bonds5

About 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (PubChem CID 19833333) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].

Molecular Properties

Compound Name1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
PubChem CID19833333
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCN1c2ccc(C)c(C)c2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C28H33N3O/c1-6-7-8-9-16-31-23-12-10-19(2)20(3)25(23)27(4,5)28(31)18-30-26-22-17-29-15-14-21(22)11-13-24(26)32-28/h10-15,17-18H,6-9,16H2,1-5H3
InChIKeyDPAHKXZKMSUFJB-UHFFFAOYSA-N
XLogP7.02
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The IUPAC name of 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (CID 19833333) is 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].
What is the SMILES notation for 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The canonical SMILES for 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is CCCCCCN1c2ccc(C)c(C)c2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2.
What is the InChIKey of 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The InChIKey is DPAHKXZKMSUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-6-7-8-9-16-31-23-12-10-19(2)20(3)25(23)27(4,5)28(31)18-30-26-22-17-29-15-14-21(22)11-13-24(26)32-28/h10-15,17-18H,6-9,16H2,1-5H3.
What are the key properties of 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] has a molecular weight of 427.59 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is sourced from PubChem (CID 19833333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).