[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone

C24H26N4O3 — CID 29213408

IUPAC[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CCOc2ccc(CN3CCOCC3)cc2C1
InChIInChI=1S/C24H26N4O3/c29-24(21-4-1-2-5-22(21)28-9-3-8-25-28)27-12-15-31-23-7-6-19(16-20(23)18-27)17-26-10-13-30-14-11-26/h1-9,16H,10-15,17-18H2
InChIKeyRVQPPVPDBXUUPX-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.74
Rot. Bonds4

About [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone

[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 29213408) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID29213408
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CCOc2ccc(CN3CCOCC3)cc2C1
InChIInChI=1S/C24H26N4O3/c29-24(21-4-1-2-5-22(21)28-9-3-8-25-28)27-12-15-31-23-7-6-19(16-20(23)18-27)17-26-10-13-30-14-11-26/h1-9,16H,10-15,17-18H2
InChIKeyRVQPPVPDBXUUPX-UHFFFAOYSA-N
XLogP2.74
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
N-(2-(4-Ethoxybenzamido)ethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 46884873
1-(4-{[7-(1-methyl-1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4 (5H)-yl]carbonyl}phenyl)ethanone
CID 59604658
[4-(2-Methoxyphenyl)-1-piperidinyl]-(5-methyl-1-phenyl-4-pyrazolyl)methanone
CID 2810968
3-[4-(Morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
N-[(2-methoxyphenyl)methyl]-2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetamide
CID 2708937
N-[(4-methoxyphenyl)methyl]-2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetamide
CID 16362192
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 24250013
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 59396036
[(3R)-3-[(4-methoxy-3-pyridin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565795
[(3R)-3-[(4-methoxy-3-pyridin-3-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565872
[(3R)-3-[(4-methoxy-3-pyrazin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565873

Frequently Asked Questions

What is the IUPAC name of [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 29213408) is [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is O=C(c1ccccc1-n1cccn1)N1CCOc2ccc(CN3CCOCC3)cc2C1.
What is the InChIKey of [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is RVQPPVPDBXUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-24(21-4-1-2-5-22(21)28-9-3-8-25-28)27-12-15-31-23-7-6-19(16-20(23)18-27)17-26-10-13-30-14-11-26/h1-9,16H,10-15,17-18H2.
What are the key properties of [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone?
[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 418.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 29213408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).