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

C30H27F3N4O4 — CID 175937013

IUPAC1-methyl-7-(oxan-4-yloxy)-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(OC3CCOCC3)cc21
InChIInChI=1S/C30H27F3N4O4/c1-36-25-16-26(41-21-6-12-39-13-7-21)20(17-34)15-22(25)27(35-28(36)38)37-11-14-40-18-23-19(3-2-4-24(23)37)5-8-29(9-10-29)30(31,32)33/h2-4,15-16,21H,6-7,9-14,18H2,1H3
InChIKeyYPLXABBURWTTRD-UHFFFAOYSA-N
MW564.56 g/mol
LogP4.73
Rot. Bonds3

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

1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile (PubChem CID 175937013) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile
PubChem CID175937013
Molecular FormulaC30H27F3N4O4
Molecular Weight564.56 g/mol
Exact Mass564.20
IUPAC Name1-methyl-7-(oxan-4-yloxy)-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(OC3CCOCC3)cc21
InChIInChI=1S/C30H27F3N4O4/c1-36-25-16-26(41-21-6-12-39-13-7-21)20(17-34)15-22(25)27(35-28(36)38)37-11-14-40-18-23-19(3-2-4-24(23)37)5-8-29(9-10-29)30(31,32)33/h2-4,15-16,21H,6-7,9-14,18H2,1H3
InChIKeyYPLXABBURWTTRD-UHFFFAOYSA-N
XLogP4.73
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-7-(oxan-4-yloxy)-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 1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile (CID 175937013) is 1-methyl-7-(oxan-4-yloxy)-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 1-methyl-7-(oxan-4-yloxy)-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 1-methyl-7-(oxan-4-yloxy)-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(OC3CCOCC3)cc21.
What is the InChIKey of 1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
The InChIKey is YPLXABBURWTTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-36-25-16-26(41-21-6-12-39-13-7-21)20(17-34)15-22(25)27(35-28(36)38)37-11-14-40-18-23-19(3-2-4-24(23)37)5-8-29(9-10-29)30(31,32)33/h2-4,15-16,21H,6-7,9-14,18H2,1H3.
What are the key properties of 1-methyl-7-(oxan-4-yloxy)-2-oxo-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazoline-6-carbonitrile?
1-methyl-7-(oxan-4-yloxy)-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 564.56 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(oxan-4-yloxy)-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 175937013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).