(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one

C27H35N3O3 — CID 66752041

IUPAC(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one
SMILESCCN1CCN(c2cccc3c2C2CCCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIInChI=1S/C27H35N3O3/c1-4-28-14-16-29(17-15-28)22-11-7-8-20-26(22)23-10-6-5-9-21(30(23)27(20)31)19-12-13-24(32-2)25(18-19)33-3/h7-8,11-13,18,21,23H,4-6,9-10,14-17H2,1-3H3/t21-,23?/m1/s1
InChIKeyWAKCRMRPYXATKS-FKHAVUOCSA-N
MW449.60 g/mol
LogP4.66
Rot. Bonds5

About (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one

(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one (PubChem CID 66752041) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one
PubChem CID66752041
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one
SMILESCCN1CCN(c2cccc3c2C2CCCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIInChI=1S/C27H35N3O3/c1-4-28-14-16-29(17-15-28)22-11-7-8-20-26(22)23-10-6-5-9-21(30(23)27(20)31)19-12-13-24(32-2)25(18-19)33-3/h7-8,11-13,18,21,23H,4-6,9-10,14-17H2,1-3H3/t21-,23?/m1/s1
InChIKeyWAKCRMRPYXATKS-FKHAVUOCSA-N
XLogP4.66
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one?
The IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one (CID 66752041) is (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one.
What is the SMILES notation for (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one?
The canonical SMILES for (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one is CCN1CCN(c2cccc3c2C2CCCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1.
What is the InChIKey of (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one?
The InChIKey is WAKCRMRPYXATKS-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-28-14-16-29(17-15-28)22-11-7-8-20-26(22)23-10-6-5-9-21(30(23)27(20)31)19-12-13-24(32-2)25(18-19)33-3/h7-8,11-13,18,21,23H,4-6,9-10,14-17H2,1-3H3/t21-,23?/m1/s1.
What are the key properties of (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one?
(7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one has a molecular weight of 449.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-7,8,9,10,11,11a-hexahydroazepino[1,2-b]isoindol-5-one is sourced from PubChem (CID 66752041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).