3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C20H20N2O4 — CID 155030141

IUPAC3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(O)cc4NCC3C2)cc1
InChIInChI=1S/C20H20N2O4/c1-25-15-5-3-12(4-6-15)13-7-14-10-21-17-9-18(23)19(26-2)8-16(17)20(24)22(14)11-13/h3-6,8-9,11,14,21,23H,7,10H2,1-2H3
InChIKeyJHFUMHBMZWONEB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.09
Rot. Bonds3

About 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 155030141) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID155030141
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(O)cc4NCC3C2)cc1
InChIInChI=1S/C20H20N2O4/c1-25-15-5-3-12(4-6-15)13-7-14-10-21-17-9-18(23)19(26-2)8-16(17)20(24)22(14)11-13/h3-6,8-9,11,14,21,23H,7,10H2,1-2H3
InChIKeyJHFUMHBMZWONEB-UHFFFAOYSA-N
XLogP3.09
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 155030141) is 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(O)cc4NCC3C2)cc1.
What is the InChIKey of 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JHFUMHBMZWONEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-15-5-3-12(4-6-15)13-7-14-10-21-17-9-18(23)19(26-2)8-16(17)20(24)22(14)11-13/h3-6,8-9,11,14,21,23H,7,10H2,1-2H3.
What are the key properties of 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 352.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 155030141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).