4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde

C18H20BrN3O2 — CID 86708043

IUPAC4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde
SMILESCc1nc(C=O)nc(N2CCOc3ccc(Br)cc3C2)c1C(C)C
InChIInChI=1S/C18H20BrN3O2/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/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyKZCFDHYBMUZGMA-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.88
Rot. Bonds3

About 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde

4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde (PubChem CID 86708043) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde
PubChem CID86708043
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde
SMILESCc1nc(C=O)nc(N2CCOc3ccc(Br)cc3C2)c1C(C)C
InChIInChI=1S/C18H20BrN3O2/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/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyKZCFDHYBMUZGMA-UHFFFAOYSA-N
XLogP3.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-ylpyrimidine-2-carbaldehyde?
The IUPAC name of 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde (CID 86708043) is 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde is Cc1nc(C=O)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-ylpyrimidine-2-carbaldehyde?
The InChIKey is KZCFDHYBMUZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/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/h4-5,8,10-11H,6-7,9H2,1-3H3.
What are the key properties of 4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde?
4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidine-2-carbaldehyde has a molecular weight of 390.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 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-ylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 86708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).