7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile

C27H23F3N4O4 — CID 175937023

IUPAC7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
SMILESCn1c(=O)nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2cc(C#N)c(OCCO)cc21
InChIInChI=1S/C27H23F3N4O4/c1-33-22-14-23(38-12-10-35)18(15-31)13-19(22)24(32-25(33)36)34-9-11-37-16-20-17(3-2-4-21(20)34)5-6-26(7-8-26)27(28,29)30/h2-4,13-14,35H,7-12,16H2,1H3
InChIKeySTNOFZFWJXOUKB-UHFFFAOYSA-N
MW524.50 g/mol
LogP3.54
Rot. Bonds4

About 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile

7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile (PubChem CID 175937023) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
PubChem CID175937023
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
SMILESCn1c(=O)nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2cc(C#N)c(OCCO)cc21
InChIInChI=1S/C27H23F3N4O4/c1-33-22-14-23(38-12-10-35)18(15-31)13-19(22)24(32-25(33)36)34-9-11-37-16-20-17(3-2-4-21(20)34)5-6-26(7-8-26)27(28,29)30/h2-4,13-14,35H,7-12,16H2,1H3
InChIKeySTNOFZFWJXOUKB-UHFFFAOYSA-N
XLogP3.54
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
The IUPAC name of 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile (CID 175937023) is 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile.
What is the SMILES notation for 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
The canonical SMILES for 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile is Cn1c(=O)nc(N2CCOCc3c(C#CC4(C(F)(F)F)CC4)cccc32)c2cc(C#N)c(OCCO)cc21.
What is the InChIKey of 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
The InChIKey is STNOFZFWJXOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-33-22-14-23(38-12-10-35)18(15-31)13-19(22)24(32-25(33)36)34-9-11-37-16-20-17(3-2-4-21(20)34)5-6-26(7-8-26)27(28,29)30/h2-4,13-14,35H,7-12,16H2,1H3.
What are the key properties of 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile has a molecular weight of 524.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethoxy)-1-methyl-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile is sourced from PubChem (CID 175937023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).