2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H17F2N5O2 — CID 122507118

IUPAC2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(n3)NCCCO4)c21
InChIInChI=1S/C21H17F2N5O2/c22-11-3-1-4-12(23)18(11)13-9-14(19-15(26-13)10-25-21(19)29)27-17-6-5-16-20(28-17)24-7-2-8-30-16/h1,3-6,9H,2,7-8,10H2,(H,25,29)(H2,24,26,27,28)
InChIKeyHENMYHCOYKARFC-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.60
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 122507118) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID122507118
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(n3)NCCCO4)c21
InChIInChI=1S/C21H17F2N5O2/c22-11-3-1-4-12(23)18(11)13-9-14(19-15(26-13)10-25-21(19)29)27-17-6-5-16-20(28-17)24-7-2-8-30-16/h1,3-6,9H,2,7-8,10H2,(H,25,29)(H2,24,26,27,28)
InChIKeyHENMYHCOYKARFC-UHFFFAOYSA-N
XLogP3.60
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 122507118) is 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc4c(n3)NCCCO4)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HENMYHCOYKARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-11-3-1-4-12(23)18(11)13-9-14(19-15(26-13)10-25-21(19)29)27-17-6-5-16-20(28-17)24-7-2-8-30-16/h1,3-6,9H,2,7-8,10H2,(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 409.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122507118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).