N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide

C23H24N4O6 — CID 91390411

IUPACN'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
SMILESCc1cc2cc(N/C(C[N+](=O)[O-])=N\[C@H]3CCCCN(CC(=O)c4ccoc4)C3=O)ccc2o1
InChIInChI=1S/C23H24N4O6/c1-15-10-17-11-18(5-6-21(17)33-15)24-22(13-27(30)31)25-19-4-2-3-8-26(23(19)29)12-20(28)16-7-9-32-14-16/h5-7,9-11,14,19H,2-4,8,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyFVOFDRXKUXMABI-IBGZPJMESA-N
MW452.47 g/mol
LogP3.69
Rot. Bonds7

About N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide

N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide (PubChem CID 91390411) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide.

Molecular Properties

Compound NameN'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
PubChem CID91390411
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC NameN'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide
SMILESCc1cc2cc(N/C(C[N+](=O)[O-])=N\[C@H]3CCCCN(CC(=O)c4ccoc4)C3=O)ccc2o1
InChIInChI=1S/C23H24N4O6/c1-15-10-17-11-18(5-6-21(17)33-15)24-22(13-27(30)31)25-19-4-2-3-8-26(23(19)29)12-20(28)16-7-9-32-14-16/h5-7,9-11,14,19H,2-4,8,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyFVOFDRXKUXMABI-IBGZPJMESA-N
XLogP3.69
TPSA131.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
CID 91562121
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666
N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 90993230
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705
1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690710
2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59970122
4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
CID 45488048
2-methyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-4-carboxamide
CID 20690957
N-[3-(dimethylamino)phenyl]-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91544563
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
CID 20690950

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide?
The IUPAC name of N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide (CID 91390411) is N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide.
What is the SMILES notation for N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide?
The canonical SMILES for N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide is Cc1cc2cc(N/C(C[N+](=O)[O-])=N\[C@H]3CCCCN(CC(=O)c4ccoc4)C3=O)ccc2o1.
What is the InChIKey of N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide?
The InChIKey is FVOFDRXKUXMABI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O6/c1-15-10-17-11-18(5-6-21(17)33-15)24-22(13-27(30)31)25-19-4-2-3-8-26(23(19)29)12-20(28)16-7-9-32-14-16/h5-7,9-11,14,19H,2-4,8,12-13H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide?
N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide has a molecular weight of 452.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-[2-(furan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-N-(2-methyl-1-benzofuran-5-yl)-2-nitroethanimidamide is sourced from PubChem (CID 91390411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).