7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C24H18F3N9O2 — CID 139408378

IUPAC7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(Cc3nn[nH]n3)c2C1=O
InChIInChI=1S/C24H18F3N9O2/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)35-6-7-38-19-11-29-36(21(19)23(35)37)12-20-31-33-34-32-20/h2-5,8-11H,6-7,12H2,1H3,(H,31,32,33,34)
InChIKeyQCJBACQXOJTLSL-UHFFFAOYSA-N
MW521.46 g/mol
LogP3.42
Rot. Bonds4

About 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139408378) has the molecular formula C24H18F3N9O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139408378
Molecular FormulaC24H18F3N9O2
Molecular Weight521.46 g/mol
Exact Mass521.15
IUPAC Name7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(Cc3nn[nH]n3)c2C1=O
InChIInChI=1S/C24H18F3N9O2/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)35-6-7-38-19-11-29-36(21(19)23(35)37)12-20-31-33-34-32-20/h2-5,8-11H,6-7,12H2,1H3,(H,31,32,33,34)
InChIKeyQCJBACQXOJTLSL-UHFFFAOYSA-N
XLogP3.42
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139408378) is 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(Cc3nn[nH]n3)c2C1=O.
What is the InChIKey of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is QCJBACQXOJTLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N9O2/c1-13-8-14(22-28-10-15-9-16(24(25,26)27)3-4-17(15)30-22)2-5-18(13)35-6-7-38-19-11-29-36(21(19)23(35)37)12-20-31-33-34-32-20/h2-5,8-11H,6-7,12H2,1H3,(H,31,32,33,34).
What are the key properties of 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 521.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139408378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).