2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol

C23H22N2O3 — CID 139060160

IUPAC2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(OC)c([C@H]2CC(c3ccccc3O)=Nc3ccccc3N2)c1
InChIInChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3/t21-/m1/s1
InChIKeyIXOVWGQYISCJQS-OAQYLSRUSA-N
MW374.44 g/mol
LogP5.09
Rot. Bonds4

About 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol

2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 139060160) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
PubChem CID139060160
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(OC)c([C@H]2CC(c3ccccc3O)=Nc3ccccc3N2)c1
InChIInChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3/t21-/m1/s1
InChIKeyIXOVWGQYISCJQS-OAQYLSRUSA-N
XLogP5.09
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol (CID 139060160) is 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol is COc1ccc(OC)c([C@H]2CC(c3ccccc3O)=Nc3ccccc3N2)c1.
What is the InChIKey of 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is IXOVWGQYISCJQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 374.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 139060160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).