1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea

C26H29N5O3 — CID 167691210

IUPAC1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2ccccn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H29N5O3/c1-26(2,34)12-11-18-7-8-20-9-10-22(24(32)31(3)23(20)15-18)30-25(33)29-17-19(16-27)14-21-6-4-5-13-28-21/h4-8,13,15-17,22,34H,9-10,14,27H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyYWTRMWJWLHMEGJ-QFIPXVFZSA-N
MW459.55 g/mol
LogP2.35
Rot. Bonds4

About 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea

1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 167691210) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID167691210
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2ccccn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H29N5O3/c1-26(2,34)12-11-18-7-8-20-9-10-22(24(32)31(3)23(20)15-18)30-25(33)29-17-19(16-27)14-21-6-4-5-13-28-21/h4-8,13,15-17,22,34H,9-10,14,27H2,1-3H3,(H,30,33)/t22-/m0/s1
InChIKeyYWTRMWJWLHMEGJ-QFIPXVFZSA-N
XLogP2.35
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-amino-2-[(2-fluoro-3-pyridinyl)methyl]prop-2-enylidene]-3-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
CID 167632942
4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide
CID 170205550
4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;1-[(Z)-2-[(6-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea;1-[(Z)-2-[(6-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-(6-methyl-3-pyridinyl)prop-1-enyl]urea;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridin-3-ylprop-1-enyl]urea;N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide
CID 167648673
7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 156648531
4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
CID 172786876
N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
CID 165161887
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226038
N-[5-methyl-4-oxo-7-[4,4,4-trideuterio-3-hydroxy-3-(trideuteriomethyl)but-1-ynyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
CID 155657519
5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
CID 158768647
3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 175856581
7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 156648561
1-[(Z)-2-cyano-3-(2,4-difluorophenyl)prop-1-enyl]-3-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 156648166

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 167691210) is 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea is CN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2ccccn2)CCc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is YWTRMWJWLHMEGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2,34)12-11-18-7-8-20-9-10-22(24(32)31(3)23(20)15-18)30-25(33)29-17-19(16-27)14-21-6-4-5-13-28-21/h4-8,13,15-17,22,34H,9-10,14,27H2,1-3H3,(H,30,33)/t22-/m0/s1.
What are the key properties of 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 459.55 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(pyridin-2-ylmethyl)prop-2-enylidene]-3-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 167691210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).