4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C20H17N5O — CID 78898491

IUPAC4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(-n2ncc3c(N4CCOc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C20H17N5O/c1-2-7-16(8-3-1)25-20-17(12-23-25)19(21-14-22-20)24-10-11-26-18-9-5-4-6-15(18)13-24/h1-9,12,14H,10-11,13H2
InChIKeyFFFNBWWONGRTQL-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.21
Rot. Bonds2

About 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 78898491) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID78898491
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(-n2ncc3c(N4CCOc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C20H17N5O/c1-2-7-16(8-3-1)25-20-17(12-23-25)19(21-14-22-20)24-10-11-26-18-9-5-4-6-15(18)13-24/h1-9,12,14H,10-11,13H2
InChIKeyFFFNBWWONGRTQL-UHFFFAOYSA-N
XLogP3.21
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 78898491) is 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc(-n2ncc3c(N4CCOc5ccccc5C4)ncnc32)cc1.
What is the InChIKey of 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FFFNBWWONGRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-2-7-16(8-3-1)25-20-17(12-23-25)19(21-14-22-20)24-10-11-26-18-9-5-4-6-15(18)13-24/h1-9,12,14H,10-11,13H2.
What are the key properties of 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 343.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 78898491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).