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

C21H18ClN3O — CID 68534586

IUPAC5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2
InChIInChI=1S/C21H18ClN3O/c1-20(2)16-10-14(22)5-6-17(16)25(3)21(20)12-24-19-15-8-9-23-11-13(15)4-7-18(19)26-21/h4-12H,1-3H3
InChIKeyVNBVOMFYTJUWMD-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.11
Rot. Bonds

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

5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] (PubChem CID 68534586) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine].

Molecular Properties

Compound Name5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
PubChem CID68534586
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2
InChIInChI=1S/C21H18ClN3O/c1-20(2)16-10-14(22)5-6-17(16)25(3)21(20)12-24-19-15-8-9-23-11-13(15)4-7-18(19)26-21/h4-12H,1-3H3
InChIKeyVNBVOMFYTJUWMD-UHFFFAOYSA-N
XLogP5.11
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The IUPAC name of 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] (CID 68534586) is 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine].
What is the SMILES notation for 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The canonical SMILES for 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] is CN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2.
What is the InChIKey of 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The InChIKey is VNBVOMFYTJUWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-20(2)16-10-14(22)5-6-17(16)25(3)21(20)12-24-19-15-8-9-23-11-13(15)4-7-18(19)26-21/h4-12H,1-3H3.
What are the key properties of 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] has a molecular weight of 363.85 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] is sourced from PubChem (CID 68534586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).