[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol

C18H22BrN3O2 — CID 67653548

IUPAC[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol
SMILESCc1nc(CO)nc(N2CCOc3ccc(Br)cc3C2)c1C(C)C
InChIInChI=1S/C18H22BrN3O2/c1-11(2)17-12(3)20-16(10-23)21-18(17)22-6-7-24-15-5-4-14(19)8-13(15)9-22/h4-5,8,11,23H,6-7,9-10H2,1-3H3
InChIKeyNVDFCNKKSPZHJV-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.56
Rot. Bonds3

About [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol

[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol (PubChem CID 67653548) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol
PubChem CID67653548
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol
SMILESCc1nc(CO)nc(N2CCOc3ccc(Br)cc3C2)c1C(C)C
InChIInChI=1S/C18H22BrN3O2/c1-11(2)17-12(3)20-16(10-23)21-18(17)22-6-7-24-15-5-4-14(19)8-13(15)9-22/h4-5,8,11,23H,6-7,9-10H2,1-3H3
InChIKeyNVDFCNKKSPZHJV-UHFFFAOYSA-N
XLogP3.56
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol?
The IUPAC name of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol (CID 67653548) is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol.
What is the SMILES notation for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol?
The canonical SMILES for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol is Cc1nc(CO)nc(N2CCOc3ccc(Br)cc3C2)c1C(C)C.
What is the InChIKey of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol?
The InChIKey is NVDFCNKKSPZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11(2)17-12(3)20-16(10-23)21-18(17)22-6-7-24-15-5-4-14(19)8-13(15)9-22/h4-5,8,11,23H,6-7,9-10H2,1-3H3.
What are the key properties of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol?
[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol has a molecular weight of 392.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]methanol is sourced from PubChem (CID 67653548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).