(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one

C18H21F2N3O4 — CID 70908943

IUPAC(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC4(CC4)C4(C3)OCCO4)c(F)c2)C(=O)O1
InChIInChI=1S/C18H21F2N3O4/c19-13-5-11(23-8-12(7-21)27-16(23)24)6-14(20)15(13)22-9-17(1-2-17)18(10-22)25-3-4-26-18/h5-6,12H,1-4,7-10,21H2/t12-/m0/s1
InChIKeyYUBHUVMGZGJZEJ-LBPRGKRZSA-N
MW381.38 g/mol
LogP1.59
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 70908943) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
PubChem CID70908943
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC4(CC4)C4(C3)OCCO4)c(F)c2)C(=O)O1
InChIInChI=1S/C18H21F2N3O4/c19-13-5-11(23-8-12(7-21)27-16(23)24)6-14(20)15(13)22-9-17(1-2-17)18(10-22)25-3-4-26-18/h5-6,12H,1-4,7-10,21H2/t12-/m0/s1
InChIKeyYUBHUVMGZGJZEJ-LBPRGKRZSA-N
XLogP1.59
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

N-[[(5S)-3-[3,5-difluoro-4-[(6S)-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 168291630
(S)-N-{3-[4-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-3-fluorophenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 9952477
N-[[(5S)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59753976
N-[[(5S)-3-[3-fluoro-4-(6-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59754116
N-[[(5S)-3-[3-fluoro-4-(6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 60133499
(S)-N-{3-[4-(1,3-dioxa-8-aza-spiro[4.5]dec-8-yl)-3-fluorophenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 60133515
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 60133538
N-[[(5S)-3-[3-fluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 42630450
N-[[(5S)-3-[3-fluoro-4-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44574859
N-[[(5S)-3-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44574902
N-[[(5S)-3-[3,5-difluoro-4-[(6R)-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 168270109
N-[[(5S)-3-[4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 168273860

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one (CID 70908943) is (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2cc(F)c(N3CC4(CC4)C4(C3)OCCO4)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is YUBHUVMGZGJZEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c19-13-5-11(23-8-12(7-21)27-16(23)24)6-14(20)15(13)22-9-17(1-2-17)18(10-22)25-3-4-26-18/h5-6,12H,1-4,7-10,21H2/t12-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 381.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70908943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).