methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

C23H34N2O4 — CID 42441977

IUPACmethyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CC(C)(C)C)CCO3)CC1
InChIInChI=1S/C23H34N2O4/c1-23(2,3)14-21(26)25-11-12-29-20-6-5-17(13-19(20)16-25)15-24-9-7-18(8-10-24)22(27)28-4/h5-6,13,18H,7-12,14-16H2,1-4H3
InChIKeyJWAVUEVSRDTPKP-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.23
Rot. Bonds4

About methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (PubChem CID 42441977) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
PubChem CID42441977
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Namemethyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CC(C)(C)C)CCO3)CC1
InChIInChI=1S/C23H34N2O4/c1-23(2,3)14-21(26)25-11-12-29-20-6-5-17(13-19(20)16-25)15-24-9-7-18(8-10-24)22(27)28-4/h5-6,13,18H,7-12,14-16H2,1-4H3
InChIKeyJWAVUEVSRDTPKP-UHFFFAOYSA-N
XLogP3.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 126463179
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 91924339
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 26349455
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260
(2,5-dimethylfuran-3-yl)-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42429643
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (CID 42441977) is methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CC(C)(C)C)CCO3)CC1.
What is the InChIKey of methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The InChIKey is JWAVUEVSRDTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-23(2,3)14-21(26)25-11-12-29-20-6-5-17(13-19(20)16-25)15-24-9-7-18(8-10-24)22(27)28-4/h5-6,13,18H,7-12,14-16H2,1-4H3.
What are the key properties of methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42441977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).