[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone

C23H26N4O3 — CID 166384403

IUPAC[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone
SMILESCn1nccc1CNc1ccc(C(=O)N2CCOC(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C23H26N4O3/c1-26-19(9-11-25-26)16-24-18-7-8-20(21(28)15-18)23(29)27-12-10-22(30-14-13-27)17-5-3-2-4-6-17/h2-9,11,15,22,24,28H,10,12-14,16H2,1H3
InChIKeyZGBLKRBYYNWPTP-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.34
Rot. Bonds5

About [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone

[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone (PubChem CID 166384403) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone
PubChem CID166384403
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone
SMILESCn1nccc1CNc1ccc(C(=O)N2CCOC(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C23H26N4O3/c1-26-19(9-11-25-26)16-24-18-7-8-20(21(28)15-18)23(29)27-12-10-22(30-14-13-27)17-5-3-2-4-6-17/h2-9,11,15,22,24,28H,10,12-14,16H2,1H3
InChIKeyZGBLKRBYYNWPTP-UHFFFAOYSA-N
XLogP3.34
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610
N-[4-hydroxy-3-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl]acetamide
CID 97028515
(3-methyl-1,2-oxazol-5-yl)-(7-phenyl-1,4-oxazepan-4-yl)methanone
CID 138009834
2-benzyl-N-[(2-methylpyrazol-3-yl)methyl]morpholine-4-carboxamide
CID 75445414
3,5-difluoro-N-[3-hydroxy-4-(4-phenylpiperidine-1-carbonyl)phenyl]benzamide
CID 51125015
(7-phenyl-1,4-oxazepan-4-yl)-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone
CID 138009786
(2R)-2-[2-(dimethylamino)pyrimidin-4-yl]-N-[(2-methylpyrazol-3-yl)methyl]morpholine-4-carboxamide
CID 129473669
(7-phenyl-1,4-oxazepan-4-yl)-(6-propan-2-yloxy-2-pyridinyl)methanone
CID 138009810
2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
5-[(2-ethylpyrazol-3-yl)methylamino]-2-hydroxybenzoic acid
CID 19624676
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
2-[(2-methylpyrazol-3-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 63303905

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone (CID 166384403) is [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone is Cn1nccc1CNc1ccc(C(=O)N2CCOC(c3ccccc3)CC2)c(O)c1.
What is the InChIKey of [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is ZGBLKRBYYNWPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-19(9-11-25-26)16-24-18-7-8-20(21(28)15-18)23(29)27-12-10-22(30-14-13-27)17-5-3-2-4-6-17/h2-9,11,15,22,24,28H,10,12-14,16H2,1H3.
What are the key properties of [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone?
[2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]phenyl]-(7-phenyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 166384403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).