(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C20H23ClFN3O3 — CID 156822976

IUPAC(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC[C@@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C20H23ClFN3O3/c1-11-10-25(9-7-12-2-5-14(21)17(22)16(11)12)15(26)6-8-20(13-3-4-13)18(27)23-19(28)24-20/h2,5,11,13H,3-4,6-10H2,1H3,(H2,23,24,27,28)/t11-,20+/m1/s1
InChIKeyCSFRMTJLCGWESV-GIPWTMENSA-N
MW407.87 g/mol
LogP2.74
Rot. Bonds4

About (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 156822976) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID156822976
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC[C@@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C20H23ClFN3O3/c1-11-10-25(9-7-12-2-5-14(21)17(22)16(11)12)15(26)6-8-20(13-3-4-13)18(27)23-19(28)24-20/h2,5,11,13H,3-4,6-10H2,1H3,(H2,23,24,27,28)/t11-,20+/m1/s1
InChIKeyCSFRMTJLCGWESV-GIPWTMENSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 156822976) is (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is C[C@@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCc2ccc(Cl)c(F)c21.
What is the InChIKey of (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is CSFRMTJLCGWESV-GIPWTMENSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-11-10-25(9-7-12-2-5-14(21)17(22)16(11)12)15(26)6-8-20(13-3-4-13)18(27)23-19(28)24-20/h2,5,11,13H,3-4,6-10H2,1H3,(H2,23,24,27,28)/t11-,20+/m1/s1.
What are the key properties of (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
(5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 407.87 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(5S)-7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 156822976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).