N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C28H32N6O3S — CID 66711893

IUPACN-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCCC(C)(C)c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc21
InChIInChI=1S/C28H32N6O3S/c1-19(35)33-16-8-15-28(2,3)23-13-11-20(17-26(23)33)30-27-29-18-21-12-14-25(34(21)31-27)22-9-6-7-10-24(22)32(4)38(5,36)37/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,30,31)
InChIKeyMAHXSMDVHMFXQK-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.96
Rot. Bonds5

About N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 66711893) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID66711893
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC NameN-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCCC(C)(C)c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc21
InChIInChI=1S/C28H32N6O3S/c1-19(35)33-16-8-15-28(2,3)23-13-11-20(17-26(23)33)30-27-29-18-21-12-14-25(34(21)31-27)22-9-6-7-10-24(22)32(4)38(5,36)37/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,30,31)
InChIKeyMAHXSMDVHMFXQK-UHFFFAOYSA-N
XLogP4.96
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 66711893) is N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is CC(=O)N1CCCC(C)(C)c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc21.
What is the InChIKey of N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is MAHXSMDVHMFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-19(35)33-16-8-15-28(2,3)23-13-11-20(17-26(23)33)30-27-29-18-21-12-14-25(34(21)31-27)22-9-6-7-10-24(22)32(4)38(5,36)37/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,30,31).
What are the key properties of N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66711893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).