4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol

C29H36FN5O — CID 91669297

IUPAC4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C29H36FN5O/c1-2-19-15-27(36)23(30)16-22(19)20-8-9-21-26(14-20)33-34-28(21)29-31-24-10-12-35(13-11-25(24)32-29)17-18-6-4-3-5-7-18/h3-7,15-16,20-21,26,28,33-34,36H,2,8-14,17H2,1H3,(H,31,32)
InChIKeyPDINEKFLOGDECJ-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.52
Rot. Bonds5

About 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol

4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 91669297) has the molecular formula C29H36FN5O and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
PubChem CID91669297
Molecular FormulaC29H36FN5O
Molecular Weight489.64 g/mol
Exact Mass489.29
IUPAC Name4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C29H36FN5O/c1-2-19-15-27(36)23(30)16-22(19)20-8-9-21-26(14-20)33-34-28(21)29-31-24-10-12-35(13-11-25(24)32-29)17-18-6-4-3-5-7-18/h3-7,15-16,20-21,26,28,33-34,36H,2,8-14,17H2,1H3,(H,31,32)
InChIKeyPDINEKFLOGDECJ-UHFFFAOYSA-N
XLogP4.52
TPSA76.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol 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-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol (CID 91669297) is 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is PDINEKFLOGDECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O/c1-2-19-15-27(36)23(30)16-22(19)20-8-9-21-26(14-20)33-34-28(21)29-31-24-10-12-35(13-11-25(24)32-29)17-18-6-4-3-5-7-18/h3-7,15-16,20-21,26,28,33-34,36H,2,8-14,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 489.64 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 91669297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).