7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C22H18FN5O2 — CID 139391916

IUPAC7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O
InChIInChI=1S/C22H18FN5O2/c1-13-9-14(21-24-11-15-10-16(23)4-5-17(15)26-21)3-6-18(13)28-7-8-30-19-12-25-27(2)20(19)22(28)29/h3-6,9-12H,7-8H2,1-2H3
InChIKeyOSEWVIPUJIEICL-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.52
Rot. Bonds2

About 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139391916) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139391916
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(-c2ncc3cc(F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O
InChIInChI=1S/C22H18FN5O2/c1-13-9-14(21-24-11-15-10-16(23)4-5-17(15)26-21)3-6-18(13)28-7-8-30-19-12-25-27(2)20(19)22(28)29/h3-6,9-12H,7-8H2,1-2H3
InChIKeyOSEWVIPUJIEICL-UHFFFAOYSA-N
XLogP3.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139391916) is 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(-c2ncc3cc(F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O.
What is the InChIKey of 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is OSEWVIPUJIEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-13-9-14(21-24-11-15-10-16(23)4-5-17(15)26-21)3-6-18(13)28-7-8-30-19-12-25-27(2)20(19)22(28)29/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 403.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(6-fluoroquinazolin-2-yl)-2-methylphenyl]-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139391916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).