N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H22FN5O3 — CID 52943501

IUPACN-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN=C(N)N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O3/c1-12(27)24-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-25-19(22)23/h2-8,16H,9-11H2,1H3,(H,24,27)(H4,22,23,25)/t16-/m0/s1
InChIKeyPZRNNZUOTNIHDY-INIZCTEOSA-N
MW399.43 g/mol
LogP1.73
Rot. Bonds6

About N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 52943501) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID52943501
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC NameN-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN=C(N)N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O3/c1-12(27)24-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-25-19(22)23/h2-8,16H,9-11H2,1H3,(H,24,27)(H4,22,23,25)/t16-/m0/s1
InChIKeyPZRNNZUOTNIHDY-INIZCTEOSA-N
XLogP1.73
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 11293965
N-[[(5S)-3-[3-fluoro-4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11441235
(E)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 23404107
N-[[(5S)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25023632
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145988131
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]acetamide
CID 11361985
(s)-n-[3-(8,9-Dihydro-7h-benzocyclohepten-2-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide
CID 9972011
(S)-N-[2-Oxo-3-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-oxazolidin-5-ylmethyl]-acetamide
CID 10086276
N-[[(5S)-3-[4-[(Z)-2-bromo-2-phenylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10203140
(S)-N-[3-(4-Fluoro-8,9-dihydro-7H-benzocyclohepten-2-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide
CID 44418415
2-Oxazolidinone, 5-(aminomethyl)-3-(4-(2-(3-fluorophenyl)ethyl)phenyl)-
CID 3069251
(5R)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;hydrochloride
CID 168277119

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 52943501) is N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN=C(N)N)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is PZRNNZUOTNIHDY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-12(27)24-10-16-11-26(20(28)29-16)15-6-7-17(18(21)8-15)14-4-2-13(3-5-14)9-25-19(22)23/h2-8,16H,9-11H2,1H3,(H,24,27)(H4,22,23,25)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(diaminomethylideneamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 52943501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).