3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine

C23H18BrFN2OS — CID 90298113

IUPAC3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1ccc2c(c1)cc1n2C(c2cnc(CC3CC3)s2)Oc2cc(Br)cc(F)c2-1
InChIInChI=1S/C23H18BrFN2OS/c1-12-2-5-17-14(6-12)8-18-22-16(25)9-15(24)10-19(22)28-23(27(17)18)20-11-26-21(29-20)7-13-3-4-13/h2,5-6,8-11,13,23H,3-4,7H2,1H3
InChIKeyBVJYBSQCFIQOOK-UHFFFAOYSA-N
MW469.38 g/mol
LogP6.87
Rot. Bonds3

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

3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298113) has the molecular formula C23H18BrFN2OS and a molecular weight of 469.38 g/mol. Its IUPAC name is 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298113
Molecular FormulaC23H18BrFN2OS
Molecular Weight469.38 g/mol
Exact Mass468.03
IUPAC Name3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCc1ccc2c(c1)cc1n2C(c2cnc(CC3CC3)s2)Oc2cc(Br)cc(F)c2-1
InChIInChI=1S/C23H18BrFN2OS/c1-12-2-5-17-14(6-12)8-18-22-16(25)9-15(24)10-19(22)28-23(27(17)18)20-11-26-21(29-20)7-13-3-4-13/h2,5-6,8-11,13,23H,3-4,7H2,1H3
InChIKeyBVJYBSQCFIQOOK-UHFFFAOYSA-N
XLogP6.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298113) is 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine is Cc1ccc2c(c1)cc1n2C(c2cnc(CC3CC3)s2)Oc2cc(Br)cc(F)c2-1.
What is the InChIKey of 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is BVJYBSQCFIQOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2OS/c1-12-2-5-17-14(6-12)8-18-22-16(25)9-15(24)10-19(22)28-23(27(17)18)20-11-26-21(29-20)7-13-3-4-13/h2,5-6,8-11,13,23H,3-4,7H2,1H3.
What are the key properties of 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine?
3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 469.38 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).