6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one

C18H14ClF3N4O2 — CID 39199464

IUPAC6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3nc4c(Cl)cc(C(F)(F)F)cn4c3CN)cc21
InChIInChI=1S/C18H14ClF3N4O2/c1-25-12-4-9(2-3-14(12)28-8-15(25)27)16-13(6-23)26-7-10(18(20,21)22)5-11(19)17(26)24-16/h2-5,7H,6,8,23H2,1H3
InChIKeyBGNVQVHJYPWRCS-UHFFFAOYSA-N
MW410.78 g/mol
LogP3.49
Rot. Bonds2

About 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one

6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 39199464) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID39199464
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3nc4c(Cl)cc(C(F)(F)F)cn4c3CN)cc21
InChIInChI=1S/C18H14ClF3N4O2/c1-25-12-4-9(2-3-14(12)28-8-15(25)27)16-13(6-23)26-7-10(18(20,21)22)5-11(19)17(26)24-16/h2-5,7H,6,8,23H2,1H3
InChIKeyBGNVQVHJYPWRCS-UHFFFAOYSA-N
XLogP3.49
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one (CID 39199464) is 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3nc4c(Cl)cc(C(F)(F)F)cn4c3CN)cc21.
What is the InChIKey of 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is BGNVQVHJYPWRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-25-12-4-9(2-3-14(12)28-8-15(25)27)16-13(6-23)26-7-10(18(20,21)22)5-11(19)17(26)24-16/h2-5,7H,6,8,23H2,1H3.
What are the key properties of 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 410.78 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 39199464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).