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

C21H18ClN3O — CID 68529493

IUPAC7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
SMILESCN1c2c(Cl)cccc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2
InChIInChI=1S/C21H18ClN3O/c1-20(2)15-5-4-6-16(22)19(15)25(3)21(20)12-24-18-14-9-10-23-11-13(14)7-8-17(18)26-21/h4-12H,1-3H3
InChIKeyNEAWPHDHAKXGMR-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.11
Rot. Bonds

About 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]

7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] (PubChem CID 68529493) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine].

Molecular Properties

Compound Name7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
PubChem CID68529493
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
SMILESCN1c2c(Cl)cccc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2
InChIInChI=1S/C21H18ClN3O/c1-20(2)15-5-4-6-16(22)19(15)25(3)21(20)12-24-18-14-9-10-23-11-13(14)7-8-17(18)26-21/h4-12H,1-3H3
InChIKeyNEAWPHDHAKXGMR-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 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The IUPAC name of 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] (CID 68529493) is 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine].
What is the SMILES notation for 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The canonical SMILES for 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] is CN1c2c(Cl)cccc2C(C)(C)C12C=Nc1c(ccc3cnccc13)O2.
What is the InChIKey of 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
The InChIKey is NEAWPHDHAKXGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-20(2)15-5-4-6-16(22)19(15)25(3)21(20)12-24-18-14-9-10-23-11-13(14)7-8-17(18)26-21/h4-12H,1-3H3.
What are the key properties of 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]?
7-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 7-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine] is sourced from PubChem (CID 68529493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).