1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one

C22H23N3O4 — CID 163265036

IUPAC1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one
SMILESC=C1C=CC=C(c2ccc(OC)c(OC)c2)N=C1/C=C(\N)C(=O)N1CCC(=O)C1
InChIInChI=1S/C22H23N3O4/c1-14-5-4-6-18(15-7-8-20(28-2)21(11-15)29-3)24-19(14)12-17(23)22(27)25-10-9-16(26)13-25/h4-8,11-12H,1,9-10,13,23H2,2-3H3/b17-12-
InChIKeyHRBPSTCZLYCKBE-ATVHPVEESA-N
MW393.44 g/mol
LogP2.26
Rot. Bonds5

About 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one

1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one (PubChem CID 163265036) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one
PubChem CID163265036
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one
SMILESC=C1C=CC=C(c2ccc(OC)c(OC)c2)N=C1/C=C(\N)C(=O)N1CCC(=O)C1
InChIInChI=1S/C22H23N3O4/c1-14-5-4-6-18(15-7-8-20(28-2)21(11-15)29-3)24-19(14)12-17(23)22(27)25-10-9-16(26)13-25/h4-8,11-12H,1,9-10,13,23H2,2-3H3/b17-12-
InChIKeyHRBPSTCZLYCKBE-ATVHPVEESA-N
XLogP2.26
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one?
The IUPAC name of 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one (CID 163265036) is 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one?
The canonical SMILES for 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one is C=C1C=CC=C(c2ccc(OC)c(OC)c2)N=C1/C=C(\N)C(=O)N1CCC(=O)C1.
What is the InChIKey of 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one?
The InChIKey is HRBPSTCZLYCKBE-ATVHPVEESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-5-4-6-18(15-7-8-20(28-2)21(11-15)29-3)24-19(14)12-17(23)22(27)25-10-9-16(26)13-25/h4-8,11-12H,1,9-10,13,23H2,2-3H3/b17-12-.
What are the key properties of 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one?
1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one has a molecular weight of 393.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-amino-3-[7-(3,4-dimethoxyphenyl)-3-methylideneazepin-2-yl]prop-2-enoyl]pyrrolidin-3-one is sourced from PubChem (CID 163265036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).