4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C21H23N3O3 — CID 91453367

IUPAC4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCCOc1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(OCC)c1
InChIInChI=1S/C21H23N3O3/c1-3-26-13-9-10-14(18(11-13)27-4-2)20-19-17(12-22-21(19)25)23-15-7-5-6-8-16(15)24-20/h5-12,20,22-25H,3-4H2,1-2H3
InChIKeyWPXXEBOXOFFCRF-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.78
Rot. Bonds5

About 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91453367) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91453367
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCCOc1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(OCC)c1
InChIInChI=1S/C21H23N3O3/c1-3-26-13-9-10-14(18(11-13)27-4-2)20-19-17(12-22-21(19)25)23-15-7-5-6-8-16(15)24-20/h5-12,20,22-25H,3-4H2,1-2H3
InChIKeyWPXXEBOXOFFCRF-UHFFFAOYSA-N
XLogP4.78
TPSA78.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91453367) is 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is CCOc1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)c(OCC)c1.
What is the InChIKey of 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is WPXXEBOXOFFCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-26-13-9-10-14(18(11-13)27-4-2)20-19-17(12-22-21(19)25)23-15-7-5-6-8-16(15)24-20/h5-12,20,22-25H,3-4H2,1-2H3.
What are the key properties of 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 365.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91453367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).