4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine

C23H25N3O — CID 171145074

IUPAC4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1ccc(CN2Cc3cc(-c4cncnc4)ccc3OCC2C)cc1
InChIInChI=1S/C23H25N3O/c1-3-18-4-6-19(7-5-18)13-26-14-21-10-20(22-11-24-16-25-12-22)8-9-23(21)27-15-17(26)2/h4-12,16-17H,3,13-15H2,1-2H3
InChIKeyKATCFUBHPSVKPS-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.49
Rot. Bonds4

About 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 171145074) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID171145074
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCc1ccc(CN2Cc3cc(-c4cncnc4)ccc3OCC2C)cc1
InChIInChI=1S/C23H25N3O/c1-3-18-4-6-19(7-5-18)13-26-14-21-10-20(22-11-24-16-25-12-22)8-9-23(21)27-15-17(26)2/h4-12,16-17H,3,13-15H2,1-2H3
InChIKeyKATCFUBHPSVKPS-UHFFFAOYSA-N
XLogP4.49
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 171145074) is 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine is CCc1ccc(CN2Cc3cc(-c4cncnc4)ccc3OCC2C)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KATCFUBHPSVKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-18-4-6-19(7-5-18)13-26-14-21-10-20(22-11-24-16-25-12-22)8-9-23(21)27-15-17(26)2/h4-12,16-17H,3,13-15H2,1-2H3.
What are the key properties of 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 359.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 171145074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).