3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

C22H26N6O2 — CID 26349733

IUPAC3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESC[C@@H]1CN(CCC(=O)NCCc2nc(-c3ccncc3)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C22H26N6O2/c1-16-14-28(15-18-4-2-3-5-19(18)30-16)13-9-21(29)24-12-8-20-25-22(27-26-20)17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,29)(H,25,26,27)/t16-/m1/s1
InChIKeyNLKZGYUFWJNZAM-MRXNPFEDSA-N
MW406.49 g/mol
LogP2.20
Rot. Bonds7

About 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 26349733) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID26349733
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESC[C@@H]1CN(CCC(=O)NCCc2nc(-c3ccncc3)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C22H26N6O2/c1-16-14-28(15-18-4-2-3-5-19(18)30-16)13-9-21(29)24-12-8-20-25-22(27-26-20)17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,29)(H,25,26,27)/t16-/m1/s1
InChIKeyNLKZGYUFWJNZAM-MRXNPFEDSA-N
XLogP2.20
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide with MolForge

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Related Compounds

2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
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3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
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CID 51901056
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-pyridin-4-ylpropyl)propanamide
CID 29208958
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
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N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
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CID 46983881
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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N-(2-pyridin-2-ylethyl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide
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N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45231812
N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 28634478

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 26349733) is 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is C[C@@H]1CN(CCC(=O)NCCc2nc(-c3ccncc3)n[nH]2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is NLKZGYUFWJNZAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-14-28(15-18-4-2-3-5-19(18)30-16)13-9-21(29)24-12-8-20-25-22(27-26-20)17-6-10-23-11-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3,(H,24,29)(H,25,26,27)/t16-/m1/s1.
What are the key properties of 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 406.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 26349733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).