10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C20H12BrClFNOS — CID 90299495

IUPAC10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1ccc(C2Oc3cc(Cl)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C20H12BrClFNOS/c1-10-2-5-18(26-10)20-24-15-4-3-12(21)6-11(15)7-16(24)19-14(23)8-13(22)9-17(19)25-20/h2-9,20H,1H3
InChIKeyCBCRJISESRAWGH-UHFFFAOYSA-N
MW448.74 g/mol
LogP7.17
Rot. Bonds1

About 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299495) has the molecular formula C20H12BrClFNOS and a molecular weight of 448.74 g/mol. Its IUPAC name is 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299495
Molecular FormulaC20H12BrClFNOS
Molecular Weight448.74 g/mol
Exact Mass446.95
IUPAC Name10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1ccc(C2Oc3cc(Cl)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C20H12BrClFNOS/c1-10-2-5-18(26-10)20-24-15-4-3-12(21)6-11(15)7-16(24)19-14(23)8-13(22)9-17(19)25-20/h2-9,20H,1H3
InChIKeyCBCRJISESRAWGH-UHFFFAOYSA-N
XLogP7.17
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299495) is 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is Cc1ccc(C2Oc3cc(Cl)cc(F)c3-c3cc4cc(Br)ccc4n32)s1.
What is the InChIKey of 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is CBCRJISESRAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClFNOS/c1-10-2-5-18(26-10)20-24-15-4-3-12(21)6-11(15)7-16(24)19-14(23)8-13(22)9-17(19)25-20/h2-9,20H,1H3.
What are the key properties of 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 448.74 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).