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

C23H29FN6O2 — CID 143552079

IUPAC(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)NC[C@H]1CN(c2ccc(N3CCNN(Cc4ccncc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H29FN6O2/c1-17(2)26-14-20-16-30(23(31)32-20)19-3-4-22(21(24)13-19)28-10-9-27-29(12-11-28)15-18-5-7-25-8-6-18/h3-8,13,20,26-27H,1,9-12,14-16H2,2H3/t20-/m0/s1
InChIKeyWMSSLSUHZXSKND-FQEVSTJZSA-N
MW440.52 g/mol
LogP2.50
Rot. Bonds7

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

(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one (PubChem CID 143552079) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one
PubChem CID143552079
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one
SMILESC=C(C)NC[C@H]1CN(c2ccc(N3CCNN(Cc4ccncc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H29FN6O2/c1-17(2)26-14-20-16-30(23(31)32-20)19-3-4-22(21(24)13-19)28-10-9-27-29(12-11-28)15-18-5-7-25-8-6-18/h3-8,13,20,26-27H,1,9-12,14-16H2,2H3/t20-/m0/s1
InChIKeyWMSSLSUHZXSKND-FQEVSTJZSA-N
XLogP2.50
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159679596
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581
N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 25252719
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[3-[3-fluoro-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629569
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
N-[[(5S)-3-[3-fluoro-4-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10693819
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one (CID 143552079) is (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one is C=C(C)NC[C@H]1CN(c2ccc(N3CCNN(Cc4ccncc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one?
The InChIKey is WMSSLSUHZXSKND-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-17(2)26-14-20-16-30(23(31)32-20)19-3-4-22(21(24)13-19)28-10-9-27-29(12-11-28)15-18-5-7-25-8-6-18/h3-8,13,20,26-27H,1,9-12,14-16H2,2H3/t20-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one has a molecular weight of 440.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143552079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).