7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C20H25N3O3 — CID 126423564

IUPAC7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1cccc(C[C@@H](C)NC(=O)N2CCOc3ccc(CO)cc3C2)n1
InChIInChI=1S/C20H25N3O3/c1-14-4-3-5-18(21-14)10-15(2)22-20(25)23-8-9-26-19-7-6-16(13-24)11-17(19)12-23/h3-7,11,15,24H,8-10,12-13H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyBLIXGJBHAJRPIW-OAHLLOKOSA-N
MW355.44 g/mol
LogP2.42
Rot. Bonds4

About 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 126423564) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID126423564
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1cccc(C[C@@H](C)NC(=O)N2CCOc3ccc(CO)cc3C2)n1
InChIInChI=1S/C20H25N3O3/c1-14-4-3-5-18(21-14)10-15(2)22-20(25)23-8-9-26-19-7-6-16(13-24)11-17(19)12-23/h3-7,11,15,24H,8-10,12-13H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyBLIXGJBHAJRPIW-OAHLLOKOSA-N
XLogP2.42
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122565123
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 125170292
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 55037976
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
5-(methoxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]furan-2-carboxamide
CID 124751971
N-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 125164936
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 126423564) is 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1cccc(C[C@@H](C)NC(=O)N2CCOc3ccc(CO)cc3C2)n1.
What is the InChIKey of 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is BLIXGJBHAJRPIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-4-3-5-18(21-14)10-15(2)22-20(25)23-8-9-26-19-7-6-16(13-24)11-17(19)12-23/h3-7,11,15,24H,8-10,12-13H2,1-2H3,(H,22,25)/t15-/m1/s1.
What are the key properties of 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 126423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).