[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H26N4O3 — CID 45166158

IUPAC[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOc4ccc(C(O)c5ccccn5)cc4C3)c2)n1
InChIInChI=1S/C27H26N4O3/c1-18-14-19(2)31(29-18)23-7-5-6-21(16-23)27(33)30-12-13-34-25-10-9-20(15-22(25)17-30)26(32)24-8-3-4-11-28-24/h3-11,14-16,26,32H,12-13,17H2,1-2H3
InChIKeyGJBKSPDWTMZEKP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.00
Rot. Bonds4

About [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 45166158) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID45166158
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCOc4ccc(C(O)c5ccccn5)cc4C3)c2)n1
InChIInChI=1S/C27H26N4O3/c1-18-14-19(2)31(29-18)23-7-5-6-21(16-23)27(33)30-12-13-34-25-10-9-20(15-22(25)17-30)26(32)24-8-3-4-11-28-24/h3-11,14-16,26,32H,12-13,17H2,1-2H3
InChIKeyGJBKSPDWTMZEKP-UHFFFAOYSA-N
XLogP4.00
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 45166158) is [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1cc(C)n(-c2cccc(C(=O)N3CCOc4ccc(C(O)c5ccccn5)cc4C3)c2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is GJBKSPDWTMZEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-14-19(2)31(29-18)23-7-5-6-21(16-23)27(33)30-12-13-34-25-10-9-20(15-22(25)17-30)26(32)24-8-3-4-11-28-24/h3-11,14-16,26,32H,12-13,17H2,1-2H3.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)phenyl]-[7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 45166158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).