N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C17H22N4O2 — CID 126435475

IUPACN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESC[C@H](CCn1cccn1)NC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C17H22N4O2/c1-14(7-10-21-9-4-8-18-21)19-17(22)20-11-12-23-16-6-3-2-5-15(16)13-20/h2-6,8-9,14H,7,10-13H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyPBRCMBGFOXDCJE-CQSZACIVSA-N
MW314.39 g/mol
LogP2.27
Rot. Bonds4

About N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 126435475) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID126435475
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESC[C@H](CCn1cccn1)NC(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C17H22N4O2/c1-14(7-10-21-9-4-8-18-21)19-17(22)20-11-12-23-16-6-3-2-5-15(16)13-20/h2-6,8-9,14H,7,10-13H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyPBRCMBGFOXDCJE-CQSZACIVSA-N
XLogP2.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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Related Compounds

10-methoxy-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
CID 126426430
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
CID 81084567
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839885
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
2-[methyl-(1-methylpiperidin-4-yl)amino]-N-(4-pyrazol-1-ylbutan-2-yl)acetamide
CID 91768318
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 45182681
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-2-amine
CID 63189420

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 126435475) is N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is C[C@H](CCn1cccn1)NC(=O)N1CCOc2ccccc2C1.
What is the InChIKey of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is PBRCMBGFOXDCJE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-14(7-10-21-9-4-8-18-21)19-17(22)20-11-12-23-16-6-3-2-5-15(16)13-20/h2-6,8-9,14H,7,10-13H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 126435475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).