2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol

C22H26N2O3 — CID 135414423

IUPAC2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC)C(C)=NN=C2c1ccccc1O
InChIInChI=1S/C22H26N2O3/c1-5-15-14(4)23-24-22(16-10-8-9-11-19(16)25)18-13-21(27-7-3)20(26-6-2)12-17(15)18/h8-13,15,25H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyBZLVQBDNFMYVCV-HNNXBMFYSA-N
MW366.46 g/mol
LogP4.91
Rot. Bonds6

About 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol

2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol (PubChem CID 135414423) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol.

Molecular Properties

Compound Name2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
PubChem CID135414423
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
SMILESCCOc1cc2c(cc1OCC)[C@@H](CC)C(C)=NN=C2c1ccccc1O
InChIInChI=1S/C22H26N2O3/c1-5-15-14(4)23-24-22(16-10-8-9-11-19(16)25)18-13-21(27-7-3)20(26-6-2)12-17(15)18/h8-13,15,25H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyBZLVQBDNFMYVCV-HNNXBMFYSA-N
XLogP4.91
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol?
The IUPAC name of 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol (CID 135414423) is 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol.
What is the SMILES notation for 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol?
The canonical SMILES for 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol is CCOc1cc2c(cc1OCC)[C@@H](CC)C(C)=NN=C2c1ccccc1O.
What is the InChIKey of 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol?
The InChIKey is BZLVQBDNFMYVCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-15-14(4)23-24-22(16-10-8-9-11-19(16)25)18-13-21(27-7-3)20(26-6-2)12-17(15)18/h8-13,15,25H,5-7H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol?
2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol has a molecular weight of 366.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol is sourced from PubChem (CID 135414423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).