1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide

C29H29F3N4O3 — CID 167365445

IUPAC1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)C4(C(C)(F)F)CC4)cccc32)c2c(F)cccc21
InChIInChI=1S/C29H29F3N4O3/c1-27(2,34-25(37)29(13-14-29)28(3,31)32)12-11-18-7-5-9-21-19(18)17-39-16-15-36(21)24-23-20(30)8-6-10-22(23)35(4)26(38)33-24/h5-10H,13-17H2,1-4H3,(H,34,37)/i4D3
InChIKeyGRQBHCFZMUBDOK-GKOSEXJESA-N
MW541.59 g/mol
LogP4.42
Rot. Bonds5

About 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide

1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide (PubChem CID 167365445) has the molecular formula C29H29F3N4O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
PubChem CID167365445
Molecular FormulaC29H29F3N4O3
Molecular Weight541.59 g/mol
Exact Mass541.24
IUPAC Name1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)C4(C(C)(F)F)CC4)cccc32)c2c(F)cccc21
InChIInChI=1S/C29H29F3N4O3/c1-27(2,34-25(37)29(13-14-29)28(3,31)32)12-11-18-7-5-9-21-19(18)17-39-16-15-36(21)24-23-20(30)8-6-10-22(23)35(4)26(38)33-24/h5-10H,13-17H2,1-4H3,(H,34,37)/i4D3
InChIKeyGRQBHCFZMUBDOK-GKOSEXJESA-N
XLogP4.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide (CID 167365445) is 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide is [2H]C([2H])([2H])n1c(=O)nc(N2CCOCc3c(C#CC(C)(C)NC(=O)C4(C(C)(F)F)CC4)cccc32)c2c(F)cccc21.
What is the InChIKey of 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide?
The InChIKey is GRQBHCFZMUBDOK-GKOSEXJESA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-27(2,34-25(37)29(13-14-29)28(3,31)32)12-11-18-7-5-9-21-19(18)17-39-16-15-36(21)24-23-20(30)8-6-10-22(23)35(4)26(38)33-24/h5-10H,13-17H2,1-4H3,(H,34,37)/i4D3.
What are the key properties of 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide?
1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167365445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).