1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H24N2O3 — CID 42682820

IUPAC1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1OC
InChIInChI=1S/C21H24N2O3/c1-24-19-9-8-16(14-20(19)25-2)21-18-7-3-10-22(18)11-5-12-23(21)15-17-6-4-13-26-17/h3-4,6-10,13-14,21H,5,11-12,15H2,1-2H3
InChIKeyHANXYFFTHQXEBT-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.09
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42682820) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42682820
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1OC
InChIInChI=1S/C21H24N2O3/c1-24-19-9-8-16(14-20(19)25-2)21-18-7-3-10-22(18)11-5-12-23(21)15-17-6-4-13-26-17/h3-4,6-10,13-14,21H,5,11-12,15H2,1-2H3
InChIKeyHANXYFFTHQXEBT-UHFFFAOYSA-N
XLogP4.09
TPSA39.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323385
1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036769
5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 93232563
(1S)-1-(3,4-dimethylphenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323816
5-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 46036948
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
5-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 46032863
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
5-[[1-(furan-3-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyphenol
CID 42845594
2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4,6-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847692
2-methoxy-5-[[(1R)-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231386
(1R)-2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232405

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42682820) is 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HANXYFFTHQXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-24-19-9-8-16(14-20(19)25-2)21-18-7-3-10-22(18)11-5-12-23(21)15-17-6-4-13-26-17/h3-4,6-10,13-14,21H,5,11-12,15H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 352.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42682820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).