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

C14H16BrN3O — CID 136543624

IUPAC7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cn[nH]c1CN1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H16BrN3O/c1-10-7-16-17-13(10)9-18-4-5-19-14-3-2-12(15)6-11(14)8-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyGKPJKCZFNJJDDM-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.88
Rot. Bonds2

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

7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 136543624) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID136543624
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cn[nH]c1CN1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H16BrN3O/c1-10-7-16-17-13(10)9-18-4-5-19-14-3-2-12(15)6-11(14)8-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyGKPJKCZFNJJDDM-UHFFFAOYSA-N
XLogP2.88
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4-[1-(3-methyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one
CID 71793844
5-[2-(2-Bromophenoxy)ethyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84595794
7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126804993
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 37804021
(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42483848
(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42483850
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45214422
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60761557
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 61283906
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 104953275
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
CID 119123410
6-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2H-chromene-3-carboxamide
CID 22578561

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 136543624) is 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cn[nH]c1CN1CCOc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is GKPJKCZFNJJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-7-16-17-13(10)9-18-4-5-19-14-3-2-12(15)6-11(14)8-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17).
What are the key properties of 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 322.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 136543624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).