6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C27H25F3N6O3 — CID 122601669

IUPAC6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1CN1C(=O)C(C)(C)Oc2c(F)cc(F)cc21
InChIInChI=1S/C27H25F3N6O3/c1-14-21(11-36-20-6-16(28)5-19(30)23(20)39-26(2,3)24(36)37)35-10-17(18(29)7-22(35)33-14)15-8-31-25(32-9-15)34-12-27(4,38)13-34/h5-10,38H,11-13H2,1-4H3
InChIKeyINWQSWREYNGNFN-UHFFFAOYSA-N
MW538.53 g/mol
LogP3.79
Rot. Bonds4

About 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 122601669) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID122601669
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1CN1C(=O)C(C)(C)Oc2c(F)cc(F)cc21
InChIInChI=1S/C27H25F3N6O3/c1-14-21(11-36-20-6-16(28)5-19(30)23(20)39-26(2,3)24(36)37)35-10-17(18(29)7-22(35)33-14)15-8-31-25(32-9-15)34-12-27(4,38)13-34/h5-10,38H,11-13H2,1-4H3
InChIKeyINWQSWREYNGNFN-UHFFFAOYSA-N
XLogP3.79
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 122601669) is 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is Cc1nc2cc(F)c(-c3cnc(N4CC(C)(O)C4)nc3)cn2c1CN1C(=O)C(C)(C)Oc2c(F)cc(F)cc21.
What is the InChIKey of 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is INWQSWREYNGNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-14-21(11-36-20-6-16(28)5-19(30)23(20)39-26(2,3)24(36)37)35-10-17(18(29)7-22(35)33-14)15-8-31-25(32-9-15)34-12-27(4,38)13-34/h5-10,38H,11-13H2,1-4H3.
What are the key properties of 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 538.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-4-[[7-fluoro-6-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 122601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).