1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide

C26H29FN4O4 — CID 167978968

IUPAC1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc21)N1CC[C@@H](NC(=O)C2(c3ccccc3F)CCC2)C[C@@H](O)C1
InChIInChI=1S/C26H29FN4O4/c27-20-7-2-1-6-19(20)26(11-5-12-26)24(34)28-17-10-13-30(15-18(32)14-17)23(33)16-31-22-9-4-3-8-21(22)29-25(31)35/h1-4,6-9,17-18,32H,5,10-16H2,(H,28,34)(H,29,35)/t17-,18-/m1/s1
InChIKeyVATVVHCNKWZKSY-QZTJIDSGSA-N
MW480.54 g/mol
LogP2.06
Rot. Bonds5

About 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide

1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide (PubChem CID 167978968) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide
PubChem CID167978968
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc21)N1CC[C@@H](NC(=O)C2(c3ccccc3F)CCC2)C[C@@H](O)C1
InChIInChI=1S/C26H29FN4O4/c27-20-7-2-1-6-19(20)26(11-5-12-26)24(34)28-17-10-13-30(15-18(32)14-17)23(33)16-31-22-9-4-3-8-21(22)29-25(31)35/h1-4,6-9,17-18,32H,5,10-16H2,(H,28,34)(H,29,35)/t17-,18-/m1/s1
InChIKeyVATVVHCNKWZKSY-QZTJIDSGSA-N
XLogP2.06
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide 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 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide (CID 167978968) is 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide is O=C(Cn1c(=O)[nH]c2ccccc21)N1CC[C@@H](NC(=O)C2(c3ccccc3F)CCC2)C[C@@H](O)C1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide?
The InChIKey is VATVVHCNKWZKSY-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H29FN4O4/c27-20-7-2-1-6-19(20)26(11-5-12-26)24(34)28-17-10-13-30(15-18(32)14-17)23(33)16-31-22-9-4-3-8-21(22)29-25(31)35/h1-4,6-9,17-18,32H,5,10-16H2,(H,28,34)(H,29,35)/t17-,18-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide?
1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(4R,6R)-6-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]azepan-4-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167978968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).