(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

C24H26ClFN2O4 — CID 42210699

IUPAC(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(F)c(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1
InChIInChI=1S/C24H26ClFN2O4/c1-31-19-3-4-20(26)16(13-19)14-24(8-6-22(29)27-24)9-7-23(30)28-10-11-32-21-5-2-18(25)12-17(21)15-28/h2-5,12-13H,6-11,14-15H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyTYYZGVKEHGUPSB-DEOSSOPVSA-N
MW460.93 g/mol
LogP3.88
Rot. Bonds6

About (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 42210699) has the molecular formula C24H26ClFN2O4 and a molecular weight of 460.93 g/mol. Its IUPAC name is (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID42210699
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Name(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(F)c(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1
InChIInChI=1S/C24H26ClFN2O4/c1-31-19-3-4-20(26)16(13-19)14-24(8-6-22(29)27-24)9-7-23(30)28-10-11-32-21-5-2-18(25)12-17(21)15-28/h2-5,12-13H,6-11,14-15H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyTYYZGVKEHGUPSB-DEOSSOPVSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 28809376
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 125159587
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 74588759
(5S)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]pyrrolidin-2-one
CID 42501088
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-(4-pyridin-3-yloxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 42438377
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 126462141
ethyl 2-[1-[3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperidin-2-yl]acetate
CID 45233964
3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
CID 42451130
methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
CID 26321371
methyl 2-[(2S)-1-[3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
CID 26321367
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (CID 42210699) is (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1.
What is the InChIKey of (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is TYYZGVKEHGUPSB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-31-19-3-4-20(26)16(13-19)14-24(8-6-22(29)27-24)9-7-23(30)28-10-11-32-21-5-2-18(25)12-17(21)15-28/h2-5,12-13H,6-11,14-15H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 460.93 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 42210699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).