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

C26H26FN5O4 — CID 167632942

IUPAC1-[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
SMILESCN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2cccnc2F)CCc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/C26H26FN5O4/c1-32-22-12-17(8-9-26(35)15-36-16-26)4-5-19(22)6-7-21(24(32)33)31-25(34)30-14-18(13-28)11-20-3-2-10-29-23(20)27/h2-5,10,12-14,21,35H,6-7,11,15-16,28H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyCHOZCBDBZPBDSL-NRFANRHFSA-N
MW491.52 g/mol
LogP1.48
Rot. Bonds4

About 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

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 (PubChem CID 167632942) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167632942
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name1-[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
SMILESCN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2cccnc2F)CCc2ccc(C#CC3(O)COC3)cc21
InChIInChI=1S/C26H26FN5O4/c1-32-22-12-17(8-9-26(35)15-36-16-26)4-5-19(22)6-7-21(24(32)33)31-25(34)30-14-18(13-28)11-20-3-2-10-29-23(20)27/h2-5,10,12-14,21,35H,6-7,11,15-16,28H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyCHOZCBDBZPBDSL-NRFANRHFSA-N
XLogP1.48
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
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
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
N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide
CID 172784376
1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146226031
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
N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide
CID 156648236
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
4-[(6-cyano-2-pyridinyl)methyl]-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
CID 172754834
4-[(2,6-dimethyl-3-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(2,6-dimethyl-3-pyridinyl)methyl]-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-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]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-2-carboxamide;bis(N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(2-methyl-3-pyridinyl)methyl]pyridine-2-carboxamide);N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide;N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-2-carboxamide
CID 167666226
4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648184
4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 156630143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)N=CC(=CN)Cc2cccnc2F)CCc2ccc(C#CC3(O)COC3)cc21.
What is the InChIKey of 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?
The InChIKey is CHOZCBDBZPBDSL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-32-22-12-17(8-9-26(35)15-36-16-26)4-5-19(22)6-7-21(24(32)33)31-25(34)30-14-18(13-28)11-20-3-2-10-29-23(20)27/h2-5,10,12-14,21,35H,6-7,11,15-16,28H2,1H3,(H,31,34)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).