[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C22H24N2O3 — CID 56704544

IUPAC[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)C1[C@H]3CNC[C@@H]13)CCO2
InChIInChI=1S/C22H24N2O3/c1-13-4-2-3-5-16(13)14-8-15-12-24(6-7-27-21(15)19(25)9-14)22(26)20-17-10-23-11-18(17)20/h2-5,8-9,17-18,20,23,25H,6-7,10-12H2,1H3/t17-,18+,20?
InChIKeyRDNBEVHVHIIEQL-UFRUDQCGSA-N
MW364.44 g/mol
LogP2.55
Rot. Bonds2

About [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 56704544) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID56704544
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)C1[C@H]3CNC[C@@H]13)CCO2
InChIInChI=1S/C22H24N2O3/c1-13-4-2-3-5-16(13)14-8-15-12-24(6-7-27-21(15)19(25)9-14)22(26)20-17-10-23-11-18(17)20/h2-5,8-9,17-18,20,23,25H,6-7,10-12H2,1H3/t17-,18+,20?
InChIKeyRDNBEVHVHIIEQL-UFRUDQCGSA-N
XLogP2.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Related Compounds

(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 56742335
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743052
4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756186
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708882
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 56704544) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)C1[C@H]3CNC[C@@H]13)CCO2.
What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is RDNBEVHVHIIEQL-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-13-4-2-3-5-16(13)14-8-15-12-24(6-7-27-21(15)19(25)9-14)22(26)20-17-10-23-11-18(17)20/h2-5,8-9,17-18,20,23,25H,6-7,10-12H2,1H3/t17-,18+,20?.
What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 364.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 56704544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).