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

C30H27F2N5O4 — CID 122525873

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)NCCCO5)c3C2=O)c(OC)c1
InChIInChI=1S/C30H27F2N5O4/c1-39-18-8-7-17(25(13-18)40-2)15-37-16-23-28(30(37)38)22(14-21(34-23)27-19(31)5-3-6-20(27)32)35-26-10-9-24-29(36-26)33-11-4-12-41-24/h3,5-10,13-14H,4,11-12,15-16H2,1-2H3,(H2,33,34,35,36)
InChIKeyFEVKYYLVAMWBQV-UHFFFAOYSA-N
MW559.57 g/mol
LogP5.53
Rot. Bonds7

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122525873) has the molecular formula C30H27F2N5O4 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID122525873
Molecular FormulaC30H27F2N5O4
Molecular Weight559.57 g/mol
Exact Mass559.20
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)NCCCO5)c3C2=O)c(OC)c1
InChIInChI=1S/C30H27F2N5O4/c1-39-18-8-7-17(25(13-18)40-2)15-37-16-23-28(30(37)38)22(14-21(34-23)27-19(31)5-3-6-20(27)32)35-26-10-9-24-29(36-26)33-11-4-12-41-24/h3,5-10,13-14H,4,11-12,15-16H2,1-2H3,(H2,33,34,35,36)
InChIKeyFEVKYYLVAMWBQV-UHFFFAOYSA-N
XLogP5.53
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 122525873) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)NCCCO5)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FEVKYYLVAMWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O4/c1-39-18-8-7-17(25(13-18)40-2)15-37-16-23-28(30(37)38)22(14-21(34-23)27-19(31)5-3-6-20(27)32)35-26-10-9-24-29(36-26)33-11-4-12-41-24/h3,5-10,13-14H,4,11-12,15-16H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 559.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122525873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).