[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone

C23H26F2N6O2 — CID 57344668

IUPAC[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3nc(N)[nH]c3c2)cc2c1OCCN(C(=O)N1CCC(C(F)F)CC1)C2
InChIInChI=1S/C23H26F2N6O2/c1-13-8-15(16-10-18-21(27-11-16)29-22(26)28-18)9-17-12-31(6-7-33-19(13)17)23(32)30-4-2-14(3-5-30)20(24)25/h8-11,14,20H,2-7,12H2,1H3,(H3,26,27,28,29)
InChIKeyCEIQTGXPXLLTKQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.81
Rot. Bonds2

About [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone

[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone (PubChem CID 57344668) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone
PubChem CID57344668
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3nc(N)[nH]c3c2)cc2c1OCCN(C(=O)N1CCC(C(F)F)CC1)C2
InChIInChI=1S/C23H26F2N6O2/c1-13-8-15(16-10-18-21(27-11-16)29-22(26)28-18)9-17-12-31(6-7-33-19(13)17)23(32)30-4-2-14(3-5-30)20(24)25/h8-11,14,20H,2-7,12H2,1H3,(H3,26,27,28,29)
InChIKeyCEIQTGXPXLLTKQ-UHFFFAOYSA-N
XLogP3.81
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone (CID 57344668) is [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone is Cc1cc(-c2cnc3nc(N)[nH]c3c2)cc2c1OCCN(C(=O)N1CCC(C(F)F)CC1)C2.
What is the InChIKey of [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone?
The InChIKey is CEIQTGXPXLLTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-13-8-15(16-10-18-21(27-11-16)29-22(26)28-18)9-17-12-31(6-7-33-19(13)17)23(32)30-4-2-14(3-5-30)20(24)25/h8-11,14,20H,2-7,12H2,1H3,(H3,26,27,28,29).
What are the key properties of [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone?
[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone has a molecular weight of 456.50 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 57344668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).