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

C25H28N2O4 — CID 145157713

IUPAC3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCC(C)(C)C)cc4N=CC3C2)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2,3)15-31-23-12-21-20(11-22(23)30-5)24(28)27-14-17(10-18(27)13-26-21)16-6-8-19(29-4)9-7-16/h6-9,11-14,18H,10,15H2,1-5H3
InChIKeyFCQHOCPUNACZJF-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.10
Rot. Bonds5

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

3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 145157713) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID145157713
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCC(C)(C)C)cc4N=CC3C2)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2,3)15-31-23-12-21-20(11-22(23)30-5)24(28)27-14-17(10-18(27)13-26-21)16-6-8-19(29-4)9-7-16/h6-9,11-14,18H,10,15H2,1-5H3
InChIKeyFCQHOCPUNACZJF-UHFFFAOYSA-N
XLogP5.10
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-ethyl-4-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2,4-dimethylhexoxy]-8-(4-hydrazinylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 146659068
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-2,3-dimethoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2,3-dimethoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 157379379
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-(methylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90435347
4-[2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 75112555
3-[3-[[8-(2-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123148440
(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89398338
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
(6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-[4-[(propan-2-ylamino)methyl]phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167207466
4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
CID 46907329
3-[[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methoxy]-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 135229133

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 145157713) is 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCC(C)(C)C)cc4N=CC3C2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FCQHOCPUNACZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(2,3)15-31-23-12-21-20(11-22(23)30-5)24(28)27-14-17(10-18(27)13-26-21)16-6-8-19(29-4)9-7-16/h6-9,11-14,18H,10,15H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 420.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 145157713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).