[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C25H30N2O5 — CID 57121696

IUPAC[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3cc(OC)ccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C25H30N2O5/c1-16(28)32-24-22(17-6-8-20(30-2)9-7-17)14-18-13-21(31-3)10-11-23(18)27(25(24)29)15-19-5-4-12-26-19/h6-11,13,19,22,24,26H,4-5,12,14-15H2,1-3H3
InChIKeyRIPFIPJSDBZQRU-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.06
Rot. Bonds6

About [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 57121696) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID57121696
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3cc(OC)ccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C25H30N2O5/c1-16(28)32-24-22(17-6-8-20(30-2)9-7-17)14-18-13-21(31-3)10-11-23(18)27(25(24)29)15-19-5-4-12-26-19/h6-11,13,19,22,24,26H,4-5,12,14-15H2,1-3H3
InChIKeyRIPFIPJSDBZQRU-UHFFFAOYSA-N
XLogP3.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 57121696) is [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc(C2Cc3cc(OC)ccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is RIPFIPJSDBZQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16(28)32-24-22(17-6-8-20(30-2)9-7-17)14-18-13-21(31-3)10-11-23(18)27(25(24)29)15-19-5-4-12-26-19/h6-11,13,19,22,24,26H,4-5,12,14-15H2,1-3H3.
What are the key properties of [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 438.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 57121696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).