4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H29N3O3 — CID 25296262

IUPAC4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H29N3O3/c1-5-20-15-26(14-18-13-21(29-4)11-12-23(18)30-20)16-22-17(2)25(3)27(24(22)28)19-9-7-6-8-10-19/h6-13,20H,5,14-16H2,1-4H3/t20-/m1/s1
InChIKeyBHTFDWAMVUJYQX-HXUWFJFHSA-N
MW407.51 g/mol
LogP3.67
Rot. Bonds5

About 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 25296262) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID25296262
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2cc(OC)ccc2O1
InChIInChI=1S/C24H29N3O3/c1-5-20-15-26(14-18-13-21(29-4)11-12-23(18)30-20)16-22-17(2)25(3)27(24(22)28)19-9-7-6-8-10-19/h6-13,20H,5,14-16H2,1-4H3/t20-/m1/s1
InChIKeyBHTFDWAMVUJYQX-HXUWFJFHSA-N
XLogP3.67
TPSA48.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2,6-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45209081
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42499320
4-(1H-benzimidazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 118756541
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160814
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 45191932
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 25296262) is 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2cc(OC)ccc2O1.
What is the InChIKey of 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BHTFDWAMVUJYQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-20-15-26(14-18-13-21(29-4)11-12-23(18)30-20)16-22-17(2)25(3)27(24(22)28)19-9-7-6-8-10-19/h6-13,20H,5,14-16H2,1-4H3/t20-/m1/s1.
What are the key properties of 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 407.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 25296262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).