2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

C26H27FN6O3 — CID 59970024

IUPAC2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccccc4F)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H27FN6O3/c1-17-12-19-13-20(9-10-23(19)36-17)31-26(30-16-28)32-22-8-4-5-11-33(25(22)35)15-24(34)29-14-18-6-2-3-7-21(18)27/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,29,34)(H2,30,31,32)/t22-/m0/s1
InChIKeyHSLULTXPUVQJKF-QFIPXVFZSA-N
MW490.54 g/mol
LogP3.42
Rot. Bonds6

About 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 59970024) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID59970024
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccccc4F)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H27FN6O3/c1-17-12-19-13-20(9-10-23(19)36-17)31-26(30-16-28)32-22-8-4-5-11-33(25(22)35)15-24(34)29-14-18-6-2-3-7-21(18)27/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,29,34)(H2,30,31,32)/t22-/m0/s1
InChIKeyHSLULTXPUVQJKF-QFIPXVFZSA-N
XLogP3.42
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970003
N-[(4-chlorophenyl)methyl]-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691278
N-[(4-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970111
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 59970082
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 59969861
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 59969815
2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 20690962
1-cyano-2-[1-[2-[(7S)-7-methyl-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969958
1-cyano-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]guanidine
CID 20690802
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 59970024) is 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)NCc4ccccc4F)C3=O)NC#N)ccc2o1.
What is the InChIKey of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is HSLULTXPUVQJKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-17-12-19-13-20(9-10-23(19)36-17)31-26(30-16-28)32-22-8-4-5-11-33(25(22)35)15-24(34)29-14-18-6-2-3-7-21(18)27/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,29,34)(H2,30,31,32)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 59970024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).