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

C27H28N6O3 — CID 20690802

IUPAC1-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
SMILESCc1cc2cc(N/C(=N/C3CCc4ccccc4N(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C27H28N6O3/c1-18-14-20-15-21(9-11-24(20)36-18)30-27(29-17-28)31-22-10-8-19-6-2-3-7-23(19)33(26(22)35)16-25(34)32-12-4-5-13-32/h2-3,6-7,9,11,14-15,22H,4-5,8,10,12-13,16H2,1H3,(H2,29,30,31)
InChIKeyPFBQVDAYUNFLQF-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 20690802) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID20690802
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-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
SMILESCc1cc2cc(N/C(=N/C3CCc4ccccc4N(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1
InChIInChI=1S/C27H28N6O3/c1-18-14-20-15-21(9-11-24(20)36-18)30-27(29-17-28)31-22-10-8-19-6-2-3-7-23(19)33(26(22)35)16-25(34)32-12-4-5-13-32/h2-3,6-7,9,11,14-15,22H,4-5,8,10,12-13,16H2,1H3,(H2,29,30,31)
InChIKeyPFBQVDAYUNFLQF-UHFFFAOYSA-N
XLogP3.55
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

2-cyano-2-isocyano-N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]ethanimidamide
CID 91164591
1-cyano-2-[(3S)-1-[2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(2-methyl-1-benzofuran-5-yl)guanidine
CID 59969809
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310
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-fluorophenyl)methyl]acetamide
CID 59970024
N-[(2-bromophenyl)methyl]-2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 59970003
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 20690660
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
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
2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(4-phenylbutyl)acetamide
CID 59969822
N-[[(2R)-1-[2-[(3S)-3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]methyl]benzamide
CID 59969728
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cc(N/C(=N/C3CCc4ccccc4N(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1.
What is the InChIKey of 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?
The InChIKey is PFBQVDAYUNFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18-14-20-15-21(9-11-24(20)36-18)30-27(29-17-28)31-22-10-8-19-6-2-3-7-23(19)33(26(22)35)16-25(34)32-12-4-5-13-32/h2-3,6-7,9,11,14-15,22H,4-5,8,10,12-13,16H2,1H3,(H2,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 484.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20690802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).