7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C14H13BrN4O2 — CID 122140066

IUPAC7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccncn1)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H13BrN4O2/c15-11-1-2-12-10(7-11)8-19(5-6-21-12)14(20)18-13-3-4-16-9-17-13/h1-4,7,9H,5-6,8H2,(H,16,17,18,20)
InChIKeyBDJAAICTXNFNAK-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.67
Rot. Bonds1

About 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 122140066) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID122140066
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccncn1)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H13BrN4O2/c15-11-1-2-12-10(7-11)8-19(5-6-21-12)14(20)18-13-3-4-16-9-17-13/h1-4,7,9H,5-6,8H2,(H,16,17,18,20)
InChIKeyBDJAAICTXNFNAK-UHFFFAOYSA-N
XLogP2.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024036
4-(3-methylbutyl)-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134806378
(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one
CID 124872716
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
CID 119051970
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 100698464
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46994855
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
N-(4-bromo-2-pyridinyl)piperidine-1-carboxamide
CID 102820657
8-methoxy-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 166182588

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 122140066) is 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1ccncn1)N1CCOc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is BDJAAICTXNFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c15-11-1-2-12-10(7-11)8-19(5-6-21-12)14(20)18-13-3-4-16-9-17-13/h1-4,7,9H,5-6,8H2,(H,16,17,18,20).
What are the key properties of 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 122140066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).