5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine

C27H24FN7S — CID 145037015

IUPAC5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine
SMILESCc1ccc(C2=CC=CNc3nc(C4=NNCc5cc(F)c(-c6cncc(N(C)C)c6)cc54)[nH]c32)s1
InChIInChI=1S/C27H24FN7S/c1-15-6-7-23(36-15)19-5-4-8-30-26-24(19)32-27(33-26)25-21-11-20(22(28)10-17(21)13-31-34-25)16-9-18(35(2)3)14-29-12-16/h4-12,14,30-31H,13H2,1-3H3,(H,32,33)
InChIKeyCZGCDPTWLDTZSY-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.27
Rot. Bonds4

About 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine

5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 145037015) has the molecular formula C27H24FN7S and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine
PubChem CID145037015
Molecular FormulaC27H24FN7S
Molecular Weight497.60 g/mol
Exact Mass497.18
IUPAC Name5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine
SMILESCc1ccc(C2=CC=CNc3nc(C4=NNCc5cc(F)c(-c6cncc(N(C)C)c6)cc54)[nH]c32)s1
InChIInChI=1S/C27H24FN7S/c1-15-6-7-23(36-15)19-5-4-8-30-26-24(19)32-27(33-26)25-21-11-20(22(28)10-17(21)13-31-34-25)16-9-18(35(2)3)14-29-12-16/h4-12,14,30-31H,13H2,1-3H3,(H,32,33)
InChIKeyCZGCDPTWLDTZSY-UHFFFAOYSA-N
XLogP5.27
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine (CID 145037015) is 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine is Cc1ccc(C2=CC=CNc3nc(C4=NNCc5cc(F)c(-c6cncc(N(C)C)c6)cc54)[nH]c32)s1.
What is the InChIKey of 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine?
The InChIKey is CZGCDPTWLDTZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7S/c1-15-6-7-23(36-15)19-5-4-8-30-26-24(19)32-27(33-26)25-21-11-20(22(28)10-17(21)13-31-34-25)16-9-18(35(2)3)14-29-12-16/h4-12,14,30-31H,13H2,1-3H3,(H,32,33).
What are the key properties of 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine?
5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 497.60 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145037015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).