3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide

C18H26N2O3 — CID 124749610

IUPAC3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
SMILESCc1ccc2c(c1)CN(CCC(=O)N[C@H]1CCOC1)C[C@H](C)O2
InChIInChI=1S/C18H26N2O3/c1-13-3-4-17-15(9-13)11-20(10-14(2)23-17)7-5-18(21)19-16-6-8-22-12-16/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyAYBGZBJDZWXZHM-HOCLYGCPSA-N
MW318.42 g/mol
LogP1.87
Rot. Bonds4

About 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide

3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide (PubChem CID 124749610) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
PubChem CID124749610
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
SMILESCc1ccc2c(c1)CN(CCC(=O)N[C@H]1CCOC1)C[C@H](C)O2
InChIInChI=1S/C18H26N2O3/c1-13-3-4-17-15(9-13)11-20(10-14(2)23-17)7-5-18(21)19-16-6-8-22-12-16/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyAYBGZBJDZWXZHM-HOCLYGCPSA-N
XLogP1.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
CID 118757518
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
CID 45174839
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 45168245
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxolan-3-yl)acetamide
CID 86286611
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide?
The IUPAC name of 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide (CID 124749610) is 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide.
What is the SMILES notation for 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide?
The canonical SMILES for 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide is Cc1ccc2c(c1)CN(CCC(=O)N[C@H]1CCOC1)C[C@H](C)O2.
What is the InChIKey of 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide?
The InChIKey is AYBGZBJDZWXZHM-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-3-4-17-15(9-13)11-20(10-14(2)23-17)7-5-18(21)19-16-6-8-22-12-16/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide?
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide has a molecular weight of 318.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide is sourced from PubChem (CID 124749610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).