N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide

C25H30FN3O4S — CID 118878511

IUPACN-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)c3n2C[C@@H](CF)OCC3)cc1
InChIInChI=1S/C25H30FN3O4S/c1-25(2,3)28-34(30,31)21-11-7-17(8-12-21)23-22-13-14-33-20(15-26)16-29(22)24(27-23)18-5-9-19(32-4)10-6-18/h5-12,20,28H,13-16H2,1-4H3/t20-/m1/s1
InChIKeyPCCKXXGQAPUEDD-HXUWFJFHSA-N
MW487.60 g/mol
LogP4.21
Rot. Bonds6

About N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide

N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide (PubChem CID 118878511) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide
PubChem CID118878511
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC NameN-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)c3n2C[C@@H](CF)OCC3)cc1
InChIInChI=1S/C25H30FN3O4S/c1-25(2,3)28-34(30,31)21-11-7-17(8-12-21)23-22-13-14-33-20(15-26)16-29(22)24(27-23)18-5-9-19(32-4)10-6-18/h5-12,20,28H,13-16H2,1-4H3/t20-/m1/s1
InChIKeyPCCKXXGQAPUEDD-HXUWFJFHSA-N
XLogP4.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide (CID 118878511) is N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide is COc1ccc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)c3n2C[C@@H](CF)OCC3)cc1.
What is the InChIKey of N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide?
The InChIKey is PCCKXXGQAPUEDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-25(2,3)28-34(30,31)21-11-7-17(8-12-21)23-22-13-14-33-20(15-26)16-29(22)24(27-23)18-5-9-19(32-4)10-6-18/h5-12,20,28H,13-16H2,1-4H3/t20-/m1/s1.
What are the key properties of N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide?
N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide has a molecular weight of 487.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(6S)-6-(fluoromethyl)-3-(4-methoxyphenyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-1-yl]benzenesulfonamide is sourced from PubChem (CID 118878511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).