[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

C23H31N3O3 — CID 118756027

IUPAC[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C2)[nH]1
InChIInChI=1S/C23H31N3O3/c1-15-9-16(2)24-22(15)23(27)26-7-8-28-21-6-5-19(10-20(21)14-26)13-25-11-17(3)29-18(4)12-25/h5-6,9-10,17-18,24H,7-8,11-14H2,1-4H3/t17-,18+
InChIKeyLSVCCDTYBHJXBN-HDICACEKSA-N
MW397.52 g/mol
LogP3.28
Rot. Bonds3

About [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (PubChem CID 118756027) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
PubChem CID118756027
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCc1cc(C)c(C(=O)N2CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C2)[nH]1
InChIInChI=1S/C23H31N3O3/c1-15-9-16(2)24-22(15)23(27)26-7-8-28-21-6-5-19(10-20(21)14-26)13-25-11-17(3)29-18(4)12-25/h5-6,9-10,17-18,24H,7-8,11-14H2,1-4H3/t17-,18+
InChIKeyLSVCCDTYBHJXBN-HDICACEKSA-N
XLogP3.28
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

[7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 26347967
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
[7-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 42339947
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 42432210
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 118754009
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 125162928
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfanylphenyl)methanone
CID 42331742
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperidin-4-yl]methanone
CID 55624694
(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899

Frequently Asked Questions

What is the IUPAC name of [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (CID 118756027) is [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is Cc1cc(C)c(C(=O)N2CCOc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3C2)[nH]1.
What is the InChIKey of [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The InChIKey is LSVCCDTYBHJXBN-HDICACEKSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15-9-16(2)24-22(15)23(27)26-7-8-28-21-6-5-19(10-20(21)14-26)13-25-11-17(3)29-18(4)12-25/h5-6,9-10,17-18,24H,7-8,11-14H2,1-4H3/t17-,18+.
What are the key properties of [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 118756027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).