(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

C18H22N4O3 — CID 95227837

IUPAC(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN([C@H](C)C(N)=O)CCO3)n1
InChIInChI=1S/C18H22N4O3/c1-10-8-20-11(2)16(21-10)13-6-14-9-22(12(3)18(19)24)4-5-25-17(14)15(23)7-13/h6-8,12,23H,4-5,9H2,1-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyKVMRUVHVNNGWSB-GFCCVEGCSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds3

About (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (PubChem CID 95227837) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
PubChem CID95227837
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN([C@H](C)C(N)=O)CCO3)n1
InChIInChI=1S/C18H22N4O3/c1-10-8-20-11(2)16(21-10)13-6-14-9-22(12(3)18(19)24)4-5-25-17(14)15(23)7-13/h6-8,12,23H,4-5,9H2,1-3H3,(H2,19,24)/t12-/m1/s1
InChIKeyKVMRUVHVNNGWSB-GFCCVEGCSA-N
XLogP1.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
CID 56723435
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-2-methyloxolan-2-yl]methanone
CID 95200274
7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740416
7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708014
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535
(2S)-N-ethyl-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 95226704
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
CID 56744571
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616
4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 42375940
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
CID 154887172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The IUPAC name of (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (CID 95227837) is (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.
What is the SMILES notation for (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The canonical SMILES for (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN([C@H](C)C(N)=O)CCO3)n1.
What is the InChIKey of (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The InChIKey is KVMRUVHVNNGWSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-10-8-20-11(2)16(21-10)13-6-14-9-22(12(3)18(19)24)4-5-25-17(14)15(23)7-13/h6-8,12,23H,4-5,9H2,1-3H3,(H2,19,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide has a molecular weight of 342.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is sourced from PubChem (CID 95227837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).