1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea

C27H28FN5O3 — CID 165161947

IUPAC1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILES[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC3(O)CCC3)cc2N(C)C1=O)Cc1cccnc1F
InChIInChI=1S/C27H28FN5O3/c1-33-23-15-18(9-12-27(36)10-3-11-27)5-6-20(23)7-8-22(25(33)34)32-26(35)31-17-19(16-29)14-21-4-2-13-30-24(21)28/h2,4-6,13,15-17,22,29,36H,3,7-8,10-11,14H2,1H3,(H2,31,32,35)/b19-17-,29-16+/t22-/m1/s1
InChIKeyDFJGCKWNAWFOEW-KFDPECROSA-N
MW489.55 g/mol
LogP2.84
Rot. Bonds5

About 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea

1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 165161947) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID165161947
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILES[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC3(O)CCC3)cc2N(C)C1=O)Cc1cccnc1F
InChIInChI=1S/C27H28FN5O3/c1-33-23-15-18(9-12-27(36)10-3-11-27)5-6-20(23)7-8-22(25(33)34)32-26(35)31-17-19(16-29)14-21-4-2-13-30-24(21)28/h2,4-6,13,15-17,22,29,36H,3,7-8,10-11,14H2,1H3,(H2,31,32,35)/b19-17-,29-16+/t22-/m1/s1
InChIKeyDFJGCKWNAWFOEW-KFDPECROSA-N
XLogP2.84
TPSA118.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

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
CID 165161859
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-[(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
N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(2,6-difluoro-3-pyridinyl)methyl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2,6-difluoro-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(1-hydroxycyclobutyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167601437
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
5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 176904636
3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636670
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
N-[(3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 170273291
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 139368071
4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 157082481
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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 165161947) is 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea is [H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC3(O)CCC3)cc2N(C)C1=O)Cc1cccnc1F.
What is the InChIKey of 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is DFJGCKWNAWFOEW-KFDPECROSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-33-23-15-18(9-12-27(36)10-3-11-27)5-6-20(23)7-8-22(25(33)34)32-26(35)31-17-19(16-29)14-21-4-2-13-30-24(21)28/h2,4-6,13,15-17,22,29,36H,3,7-8,10-11,14H2,1H3,(H2,31,32,35)/b19-17-,29-16+/t22-/m1/s1.
What are the key properties of 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 489.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[(2-fluoro-3-pyridinyl)methyl]-3-iminoprop-1-enyl]-3-[(3R)-8-[2-(1-hydroxycyclobutyl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 165161947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).