4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

C30H34FN5O — CID 88923544

IUPAC4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2nc3c([nH]2)CCN(CCF)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H34FN5O/c1-20-17-21(2)26(18-25(20)29-33-27-9-12-35(16-11-31)13-10-28(27)34-29)30(37)36-14-7-24(8-15-36)23-5-3-22(19-32)4-6-23/h3-6,17-18,24H,7-16H2,1-2H3,(H,33,34)
InChIKeyGAVYOHMWMSTJIK-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.96
Rot. Bonds5

About 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 88923544) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID88923544
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2nc3c([nH]2)CCN(CCF)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H34FN5O/c1-20-17-21(2)26(18-25(20)29-33-27-9-12-35(16-11-31)13-10-28(27)34-29)30(37)36-14-7-24(8-15-36)23-5-3-22(19-32)4-6-23/h3-6,17-18,24H,7-16H2,1-2H3,(H,33,34)
InChIKeyGAVYOHMWMSTJIK-UHFFFAOYSA-N
XLogP4.96
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile 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 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (CID 88923544) is 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C)c(-c2nc3c([nH]2)CCN(CCF)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is GAVYOHMWMSTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O/c1-20-17-21(2)26(18-25(20)29-33-27-9-12-35(16-11-31)13-10-28(27)34-29)30(37)36-14-7-24(8-15-36)23-5-3-22(19-32)4-6-23/h3-6,17-18,24H,7-16H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 499.63 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-(2-fluoroethyl)-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 88923544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).