7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one

C29H30N2O5 — CID 97488818

IUPAC7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC[C@@H]1c1ccc(OC)c3ccccc13)C=C2
InChIInChI=1S/C29H30N2O5/c1-34-25-11-10-22(21-7-4-5-8-23(21)25)24-9-6-13-31(24)29(33)18-30-14-12-19-15-26(35-2)27(36-3)16-20(19)17-28(30)32/h4-5,7-8,10-12,14-16,24H,6,9,13,17-18H2,1-3H3/t24-/m1/s1
InChIKeyMGDUKLNOQRNZSY-XMMPIXPASA-N
MW486.57 g/mol
LogP4.58
Rot. Bonds6

About 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one

7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one (PubChem CID 97488818) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
PubChem CID97488818
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC[C@@H]1c1ccc(OC)c3ccccc13)C=C2
InChIInChI=1S/C29H30N2O5/c1-34-25-11-10-22(21-7-4-5-8-23(21)25)24-9-6-13-31(24)29(33)18-30-14-12-19-15-26(35-2)27(36-3)16-20(19)17-28(30)32/h4-5,7-8,10-12,14-16,24H,6,9,13,17-18H2,1-3H3/t24-/m1/s1
InChIKeyMGDUKLNOQRNZSY-XMMPIXPASA-N
XLogP4.58
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1H-3-benzazepin-2-one
CID 124803702
5-methoxy-1-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylpyridin-4-one
CID 124879342
7,8-dimethoxy-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-3-benzazepin-2-one
CID 71825604
(3R)-3-[3-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 124860400
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97488182
4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
CID 60575718
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 75489109
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
2-[1-(2-methoxyethyl)indol-4-yl]oxy-1-[(2S)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]ethanone
CID 125431084
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one (CID 97488818) is 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC[C@@H]1c1ccc(OC)c3ccccc13)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one?
The InChIKey is MGDUKLNOQRNZSY-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N2O5/c1-34-25-11-10-22(21-7-4-5-8-23(21)25)24-9-6-13-31(24)29(33)18-30-14-12-19-15-26(35-2)27(36-3)16-20(19)17-28(30)32/h4-5,7-8,10-12,14-16,24H,6,9,13,17-18H2,1-3H3/t24-/m1/s1.
What are the key properties of 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one has a molecular weight of 486.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[2-[(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-1H-3-benzazepin-2-one is sourced from PubChem (CID 97488818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).