7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]

C20H21FN2O3 — CID 19861606

IUPAC7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
SMILESCOc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(F)cccc2C1(C)C
InChIInChI=1S/C20H21FN2O3/c1-19(2)13-7-6-8-14(21)18(13)23(3)20(19)11-22-17-15(25-5)9-12(24-4)10-16(17)26-20/h6-11H,1-5H3
InChIKeyQIIIXIAJMMACGB-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.06
Rot. Bonds2

About 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]

7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] (PubChem CID 19861606) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole].

Molecular Properties

Compound Name7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
PubChem CID19861606
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]
SMILESCOc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(F)cccc2C1(C)C
InChIInChI=1S/C20H21FN2O3/c1-19(2)13-7-6-8-14(21)18(13)23(3)20(19)11-22-17-15(25-5)9-12(24-4)10-16(17)26-20/h6-11H,1-5H3
InChIKeyQIIIXIAJMMACGB-UHFFFAOYSA-N
XLogP4.06
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The IUPAC name of 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] (CID 19861606) is 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole].
What is the SMILES notation for 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The canonical SMILES for 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] is COc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(F)cccc2C1(C)C.
What is the InChIKey of 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
The InChIKey is QIIIXIAJMMACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-19(2)13-7-6-8-14(21)18(13)23(3)20(19)11-22-17-15(25-5)9-12(24-4)10-16(17)26-20/h6-11H,1-5H3.
What are the key properties of 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole]?
7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] has a molecular weight of 356.40 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-fluoro-5,7-dimethoxy-1',3',3'-trimethylspiro[1,4-benzoxazine-2,2'-indole] is sourced from PubChem (CID 19861606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).