5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane

C20H25ClFN3O3 — CID 156823267

IUPAC5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
SMILESC1CC1.CC1CN(C(=O)CCC2NC(=O)NC2=O)CCc2cc(F)c(Cl)cc21
InChIInChI=1S/C17H19ClFN3O3.C3H6/c1-9-8-22(5-4-10-6-13(19)12(18)7-11(9)10)15(23)3-2-14-16(24)21-17(25)20-14;1-2-3-1/h6-7,9,14H,2-5,8H2,1H3,(H2,20,21,24,25);1-3H2
InChIKeyNFQTYFUNQOJSPA-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.13
Rot. Bonds3

About 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane

5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane (PubChem CID 156823267) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane.

Molecular Properties

Compound Name5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
PubChem CID156823267
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC Name5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
SMILESC1CC1.CC1CN(C(=O)CCC2NC(=O)NC2=O)CCc2cc(F)c(Cl)cc21
InChIInChI=1S/C17H19ClFN3O3.C3H6/c1-9-8-22(5-4-10-6-13(19)12(18)7-11(9)10)15(23)3-2-14-16(24)21-17(25)20-14;1-2-3-1/h6-7,9,14H,2-5,8H2,1H3,(H2,20,21,24,25);1-3H2
InChIKeyNFQTYFUNQOJSPA-UHFFFAOYSA-N
XLogP3.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane?
The IUPAC name of 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane (CID 156823267) is 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane.
What is the SMILES notation for 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane?
The canonical SMILES for 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane is C1CC1.CC1CN(C(=O)CCC2NC(=O)NC2=O)CCc2cc(F)c(Cl)cc21.
What is the InChIKey of 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane?
The InChIKey is NFQTYFUNQOJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3.C3H6/c1-9-8-22(5-4-10-6-13(19)12(18)7-11(9)10)15(23)3-2-14-16(24)21-17(25)20-14;1-2-3-1/h6-7,9,14H,2-5,8H2,1H3,(H2,20,21,24,25);1-3H2.
What are the key properties of 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane?
5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane has a molecular weight of 409.89 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-chloro-8-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane is sourced from PubChem (CID 156823267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).