(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

C23H32N2O4 — CID 42340175

IUPAC(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
SMILESCOc1cc(CN2CCOc3ccc([C@@](C)(O)CN(C)C)cc3C2)cc(OC)c1
InChIInChI=1S/C23H32N2O4/c1-23(26,16-24(2)3)19-6-7-22-18(12-19)15-25(8-9-29-22)14-17-10-20(27-4)13-21(11-17)28-5/h6-7,10-13,26H,8-9,14-16H2,1-5H3/t23-/m0/s1
InChIKeyJAUDVFAZECKTPP-QHCPKHFHSA-N
MW400.52 g/mol
LogP2.87
Rot. Bonds7

About (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol (PubChem CID 42340175) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
PubChem CID42340175
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
SMILESCOc1cc(CN2CCOc3ccc([C@@](C)(O)CN(C)C)cc3C2)cc(OC)c1
InChIInChI=1S/C23H32N2O4/c1-23(26,16-24(2)3)19-6-7-22-18(12-19)15-25(8-9-29-22)14-17-10-20(27-4)13-21(11-17)28-5/h6-7,10-13,26H,8-9,14-16H2,1-5H3/t23-/m0/s1
InChIKeyJAUDVFAZECKTPP-QHCPKHFHSA-N
XLogP2.87
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The IUPAC name of (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol (CID 42340175) is (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol.
What is the SMILES notation for (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The canonical SMILES for (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol is COc1cc(CN2CCOc3ccc([C@@](C)(O)CN(C)C)cc3C2)cc(OC)c1.
What is the InChIKey of (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
The InChIKey is JAUDVFAZECKTPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(26,16-24(2)3)19-6-7-22-18(12-19)15-25(8-9-29-22)14-17-10-20(27-4)13-21(11-17)28-5/h6-7,10-13,26H,8-9,14-16H2,1-5H3/t23-/m0/s1.
What are the key properties of (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol?
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol is sourced from PubChem (CID 42340175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).