6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine

C21H20N6O — CID 155033044

IUPAC6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine
SMILESCc1nccc(CC2Cc3cc4c(-c5ccncc5)n[nH]c4cc3NCO2)n1
InChIInChI=1S/C21H20N6O/c1-13-23-7-4-16(25-13)10-17-8-15-9-18-20(11-19(15)24-12-28-17)26-27-21(18)14-2-5-22-6-3-14/h2-7,9,11,17,24H,8,10,12H2,1H3,(H,26,27)
InChIKeyBBIDLHITDPHWQN-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.28
Rot. Bonds3

About 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine

6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine (PubChem CID 155033044) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine.

Molecular Properties

Compound Name6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine
PubChem CID155033044
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine
SMILESCc1nccc(CC2Cc3cc4c(-c5ccncc5)n[nH]c4cc3NCO2)n1
InChIInChI=1S/C21H20N6O/c1-13-23-7-4-16(25-13)10-17-8-15-9-18-20(11-19(15)24-12-28-17)26-27-21(18)14-2-5-22-6-3-14/h2-7,9,11,17,24H,8,10,12H2,1H3,(H,26,27)
InChIKeyBBIDLHITDPHWQN-UHFFFAOYSA-N
XLogP3.28
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine?
The IUPAC name of 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine (CID 155033044) is 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine.
What is the SMILES notation for 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine?
The canonical SMILES for 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine is Cc1nccc(CC2Cc3cc4c(-c5ccncc5)n[nH]c4cc3NCO2)n1.
What is the InChIKey of 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine?
The InChIKey is BBIDLHITDPHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-23-7-4-16(25-13)10-17-8-15-9-18-20(11-19(15)24-12-28-17)26-27-21(18)14-2-5-22-6-3-14/h2-7,9,11,17,24H,8,10,12H2,1H3,(H,26,27).
What are the key properties of 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine?
6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine has a molecular weight of 372.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpyrimidin-4-yl)methyl]-3-pyridin-4-yl-5,6,8,9-tetrahydro-1H-pyrazolo[4,5-h][3,1]benzoxazepine is sourced from PubChem (CID 155033044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).