3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide

C20H13ClF2N2O4 — CID 54088498

IUPAC3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide
SMILESCOc1c(C=CC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C20H13ClF2N2O4/c1-29-19-13(5-7-17(26)24-15-6-3-11(22)9-14(15)23)18(27)12-4-2-10(21)8-16(12)25-20(19)28/h2-9H,1H3,(H,24,26)(H,25,28)
InChIKeyMSENUTADYXKFBP-UHFFFAOYSA-N
MW418.78 g/mol
LogP3.48
Rot. Bonds4

About 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide

3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide (PubChem CID 54088498) has the molecular formula C20H13ClF2N2O4 and a molecular weight of 418.78 g/mol. Its IUPAC name is 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide
PubChem CID54088498
Molecular FormulaC20H13ClF2N2O4
Molecular Weight418.78 g/mol
Exact Mass418.05
IUPAC Name3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide
SMILESCOc1c(C=CC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C20H13ClF2N2O4/c1-29-19-13(5-7-17(26)24-15-6-3-11(22)9-14(15)23)18(27)12-4-2-10(21)8-16(12)25-20(19)28/h2-9H,1H3,(H,24,26)(H,25,28)
InChIKeyMSENUTADYXKFBP-UHFFFAOYSA-N
XLogP3.48
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide?
The IUPAC name of 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide (CID 54088498) is 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide is COc1c(C=CC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide?
The InChIKey is MSENUTADYXKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O4/c1-29-19-13(5-7-17(26)24-15-6-3-11(22)9-14(15)23)18(27)12-4-2-10(21)8-16(12)25-20(19)28/h2-9H,1H3,(H,24,26)(H,25,28).
What are the key properties of 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide?
3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide has a molecular weight of 418.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-3-methoxy-2,5-dioxo-1H-1-benzazepin-4-yl)-N-(2,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 54088498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).