[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C26H31F3N6O5S — CID 67514654

IUPAC[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1ncc(-c2ccc3c(c2)CN(C(=O)N2C4CCC2CC(O)(C(F)(F)F)C4)CCO3)cc1S(=O)(=O)N1CC(N)C1
InChIInChI=1S/C26H31F3N6O5S/c27-26(28,29)25(37)9-19-2-3-20(10-25)35(19)24(36)33-5-6-40-21-4-1-15(7-17(21)12-33)16-8-22(23(31)32-11-16)41(38,39)34-13-18(30)14-34/h1,4,7-8,11,18-20,37H,2-3,5-6,9-10,12-14,30H2,(H2,31,32)
InChIKeyFSNLEILXGJLLBG-UHFFFAOYSA-N
MW596.63 g/mol
LogP1.90
Rot. Bonds3

About [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 67514654) has the molecular formula C26H31F3N6O5S and a molecular weight of 596.63 g/mol. Its IUPAC name is [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID67514654
Molecular FormulaC26H31F3N6O5S
Molecular Weight596.63 g/mol
Exact Mass596.20
IUPAC Name[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESNc1ncc(-c2ccc3c(c2)CN(C(=O)N2C4CCC2CC(O)(C(F)(F)F)C4)CCO3)cc1S(=O)(=O)N1CC(N)C1
InChIInChI=1S/C26H31F3N6O5S/c27-26(28,29)25(37)9-19-2-3-20(10-25)35(19)24(36)33-5-6-40-21-4-1-15(7-17(21)12-33)16-8-22(23(31)32-11-16)41(38,39)34-13-18(30)14-34/h1,4,7-8,11,18-20,37H,2-3,5-6,9-10,12-14,30H2,(H2,31,32)
InChIKeyFSNLEILXGJLLBG-UHFFFAOYSA-N
XLogP1.90
TPSA155.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 67514654) is [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Nc1ncc(-c2ccc3c(c2)CN(C(=O)N2C4CCC2CC(O)(C(F)(F)F)C4)CCO3)cc1S(=O)(=O)N1CC(N)C1.
What is the InChIKey of [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FSNLEILXGJLLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O5S/c27-26(28,29)25(37)9-19-2-3-20(10-25)35(19)24(36)33-5-6-40-21-4-1-15(7-17(21)12-33)16-8-22(23(31)32-11-16)41(38,39)34-13-18(30)14-34/h1,4,7-8,11,18-20,37H,2-3,5-6,9-10,12-14,30H2,(H2,31,32).
What are the key properties of [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 596.63 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-amino-5-(3-aminoazetidin-1-yl)sulfonyl-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 67514654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).