[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C23H32N4O3 — CID 92597376

IUPAC[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2CN(C)C)o1
InChIInChI=1S/C23H32N4O3/c1-16-22(30-17(2)24-16)23(28)27-11-7-9-19(27)14-26-12-18-8-5-6-10-21(18)29-15-20(26)13-25(3)4/h5-6,8,10,19-20H,7,9,11-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyKEOUUBLMTHJZTJ-PMACEKPBSA-N
MW412.53 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 92597376) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID92597376
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2CN(C)C)o1
InChIInChI=1S/C23H32N4O3/c1-16-22(30-17(2)24-16)23(28)27-11-7-9-19(27)14-26-12-18-8-5-6-10-21(18)29-15-20(26)13-25(3)4/h5-6,8,10,19-20H,7,9,11-15H2,1-4H3/t19-,20-/m0/s1
InChIKeyKEOUUBLMTHJZTJ-PMACEKPBSA-N
XLogP2.72
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 118742107
1-[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 92585918
1-[(2S)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124819096
1-[2-[[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110235004
1-[(2R)-2-[[(3R)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 124820382
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
1-[2-[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 110245544
(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 81454302
[2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 110263963
[(2S)-2-(5-benzyl-2-pyridinyl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92615655

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 92597376) is [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2CN(C)C)o1.
What is the InChIKey of [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is KEOUUBLMTHJZTJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16-22(30-17(2)24-16)23(28)27-11-7-9-19(27)14-26-12-18-8-5-6-10-21(18)29-15-20(26)13-25(3)4/h5-6,8,10,19-20H,7,9,11-15H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(3S)-3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 92597376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).