(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one

C20H23FN4O3 — CID 89067468

IUPAC(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2ccc(N3CCON(Cc4cccnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN4O3/c1-15-13-25(20(26)28-15)17-4-5-19(18(21)11-17)23-7-8-24(27-10-9-23)14-16-3-2-6-22-12-16/h2-6,11-12,15H,7-10,13-14H2,1H3/t15-/m0/s1
InChIKeyCHIAKJXDCBCDKQ-HNNXBMFYSA-N
MW386.43 g/mol
LogP2.82
Rot. Bonds4

About (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 89067468) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID89067468
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2ccc(N3CCON(Cc4cccnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN4O3/c1-15-13-25(20(26)28-15)17-4-5-19(18(21)11-17)23-7-8-24(27-10-9-23)14-16-3-2-6-22-12-16/h2-6,11-12,15H,7-10,13-14H2,1H3/t15-/m0/s1
InChIKeyCHIAKJXDCBCDKQ-HNNXBMFYSA-N
XLogP2.82
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3,5-difluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 153199312
(5R)-3-[3-fluoro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105384
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
3-[4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazin-1-yl]-3-oxopropanenitrile
CID 91333572
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 163490026
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143551940
3-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 142270175
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
(5R)-3-[4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59097837

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one (CID 89067468) is (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one is C[C@H]1CN(c2ccc(N3CCON(Cc4cccnc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is CHIAKJXDCBCDKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-15-13-25(20(26)28-15)17-4-5-19(18(21)11-17)23-7-8-24(27-10-9-23)14-16-3-2-6-22-12-16/h2-6,11-12,15H,7-10,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 386.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89067468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).