N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C33H41F2N7O6 — CID 163524317

IUPACN-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCNCCNc4cc5c(cc4F)c(=O)c(C(O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C33H41F2N7O6/c1-20(43)38-17-23-18-42(33(47)48-23)22-4-5-29(27(35)14-22)40-12-10-39(11-13-40)9-8-36-6-7-37-28-16-30-24(15-26(28)34)31(44)25(32(45)46)19-41(30)21-2-3-21/h4-5,14-16,19,21,23,32,36-37,45-46H,2-3,6-13,17-18H2,1H3,(H,38,43)/t23-/m0/s1
InChIKeyDNKUSAVDPMOGAP-QHCPKHFHSA-N
MW669.73 g/mol
LogP1.88
Rot. Bonds13

About N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 163524317) has the molecular formula C33H41F2N7O6 and a molecular weight of 669.73 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID163524317
Molecular FormulaC33H41F2N7O6
Molecular Weight669.73 g/mol
Exact Mass669.31
IUPAC NameN-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCNCCNc4cc5c(cc4F)c(=O)c(C(O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C33H41F2N7O6/c1-20(43)38-17-23-18-42(33(47)48-23)22-4-5-29(27(35)14-22)40-12-10-39(11-13-40)9-8-36-6-7-37-28-16-30-24(15-26(28)34)31(44)25(32(45)46)19-41(30)21-2-3-21/h4-5,14-16,19,21,23,32,36-37,45-46H,2-3,6-13,17-18H2,1H3,(H,38,43)/t23-/m0/s1
InChIKeyDNKUSAVDPMOGAP-QHCPKHFHSA-N
XLogP1.88
TPSA151.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

7-[4-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59522787
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
7-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 76547992
1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10145870
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 140508575
7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11273606
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 163524317) is N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCNCCNc4cc5c(cc4F)c(=O)c(C(O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DNKUSAVDPMOGAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H41F2N7O6/c1-20(43)38-17-23-18-42(33(47)48-23)22-4-5-29(27(35)14-22)40-12-10-39(11-13-40)9-8-36-6-7-37-28-16-30-24(15-26(28)34)31(44)25(32(45)46)19-41(30)21-2-3-21/h4-5,14-16,19,21,23,32,36-37,45-46H,2-3,6-13,17-18H2,1H3,(H,38,43)/t23-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 669.73 g/mol, XLogP of 1.88, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[2-[2-[[1-cyclopropyl-3-(dihydroxymethyl)-6-fluoro-4-oxoquinolin-7-yl]amino]ethylamino]ethyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 163524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).