6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide

C24H26FN5O3 — CID 42375992

IUPAC6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide
SMILESCCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@H]3CCCCNC3=O)c21
InChIInChI=1S/C24H26FN5O3/c1-3-30-21-17(23(32)29-19-10-6-7-11-26-24(19)33)12-15(27-14(2)31)13-20(21)28-22(30)16-8-4-5-9-18(16)25/h4-5,8-9,12-13,19H,3,6-7,10-11H2,1-2H3,(H,26,33)(H,27,31)(H,29,32)/t19-/m0/s1
InChIKeyLEWXDLRAOIPVGL-IBGZPJMESA-N
MW451.50 g/mol
LogP3.22
Rot. Bonds5

About 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide

6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide (PubChem CID 42375992) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide
PubChem CID42375992
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide
SMILESCCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@H]3CCCCNC3=O)c21
InChIInChI=1S/C24H26FN5O3/c1-3-30-21-17(23(32)29-19-10-6-7-11-26-24(19)33)12-15(27-14(2)31)13-20(21)28-22(30)16-8-4-5-9-18(16)25/h4-5,8-9,12-13,19H,3,6-7,10-11H2,1-2H3,(H,26,33)(H,27,31)(H,29,32)/t19-/m0/s1
InChIKeyLEWXDLRAOIPVGL-IBGZPJMESA-N
XLogP3.22
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide?
The IUPAC name of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide (CID 42375992) is 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide is CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@H]3CCCCNC3=O)c21.
What is the InChIKey of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide?
The InChIKey is LEWXDLRAOIPVGL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-3-30-21-17(23(32)29-19-10-6-7-11-26-24(19)33)12-15(27-14(2)31)13-20(21)28-22(30)16-8-4-5-9-18(16)25/h4-5,8-9,12-13,19H,3,6-7,10-11H2,1-2H3,(H,26,33)(H,27,31)(H,29,32)/t19-/m0/s1.
What are the key properties of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide?
6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 42375992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).