CID 158887683

C84H87BCl6F4N13O18S5 — CID 158887683

IUPAC—
SMILESC=CCNC(=O)c1ccc(Cl)s1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.O=C(Cl)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(O)c1ccc(Cl)s1.[B]
InChIInChI=1S/2C19H19ClFN3O4S.2C14H18FN3O3.C8H8ClNOS.C5H2Cl2OS.C5H3ClO2S.B/c2*20-17-4-3-16(29-17)18(25)22-10-13-11-24(19(26)28-13)12-1-2-15(14(21)9-12)23-5-7-27-8-6-23;2*15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17;1-2-5-10-8(11)6-3-4-7(9)12-6;2*6-4-2-1-3(9-4)5(7)8;/h2*1-4,9,13H,5-8,10-11H2,(H,22,25);2*1-2,7,11H,3-6,8-9,16H2;2-4H,1,5H2,(H,10,11);1-2H;1-2H,(H,7,8);/t2*13-;2*11-;;;;/m0000..../s1
InChIKeyHGJIGIDFZKCPQX-UKQMSRTJSA-N
MW2026.55 g/mol
LogP14.97
Rot. Bonds21

About CID 158887683

CID 158887683 (PubChem CID 158887683) has the molecular formula C84H87BCl6F4N13O18S5 and a molecular weight of 2026.55 g/mol.

Molecular Properties

Compound NameCID 158887683
PubChem CID158887683
Molecular FormulaC84H87BCl6F4N13O18S5
Molecular Weight2026.55 g/mol
Exact Mass2022.31
IUPAC Name—
SMILESC=CCNC(=O)c1ccc(Cl)s1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.O=C(Cl)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(O)c1ccc(Cl)s1.[B]
InChIInChI=1S/2C19H19ClFN3O4S.2C14H18FN3O3.C8H8ClNOS.C5H2Cl2OS.C5H3ClO2S.B/c2*20-17-4-3-16(29-17)18(25)22-10-13-11-24(19(26)28-13)12-1-2-15(14(21)9-12)23-5-7-27-8-6-23;2*15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17;1-2-5-10-8(11)6-3-4-7(9)12-6;2*6-4-2-1-3(9-4)5(7)8;/h2*1-4,9,13H,5-8,10-11H2,(H,22,25);2*1-2,7,11H,3-6,8-9,16H2;2-4H,1,5H2,(H,10,11);1-2H;1-2H,(H,7,8);/t2*13-;2*11-;;;;/m0000..../s1
InChIKeyHGJIGIDFZKCPQX-UKQMSRTJSA-N
XLogP14.97
TPSA361.75 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.55
LogP ≤ 514.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[[3-[3-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 118150777
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
CID 162208298
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formylcyclopropane-1-carboxamide;2-formylcyclopropane-1-carboxylic acid;hydrochloride
CID 157088479
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CID 141449810
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
5-chloro-N-[[(5S)-3-[2-(2-fluoroethoxy)-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 73332698

Frequently Asked Questions

What is the IUPAC name of CID 158887683?
The IUPAC name of CID 158887683 (CID 158887683) is not available.
What is the SMILES notation for CID 158887683?
The canonical SMILES for CID 158887683 is C=CCNC(=O)c1ccc(Cl)s1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.O=C(Cl)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.O=C(O)c1ccc(Cl)s1.[B].
What is the InChIKey of CID 158887683?
The InChIKey is HGJIGIDFZKCPQX-UKQMSRTJSA-N. The full InChI is InChI=1S/2C19H19ClFN3O4S.2C14H18FN3O3.C8H8ClNOS.C5H2Cl2OS.C5H3ClO2S.B/c2*20-17-4-3-16(29-17)18(25)22-10-13-11-24(19(26)28-13)12-1-2-15(14(21)9-12)23-5-7-27-8-6-23;2*15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17;1-2-5-10-8(11)6-3-4-7(9)12-6;2*6-4-2-1-3(9-4)5(7)8;/h2*1-4,9,13H,5-8,10-11H2,(H,22,25);2*1-2,7,11H,3-6,8-9,16H2;2-4H,1,5H2,(H,10,11);1-2H;1-2H,(H,7,8);/t2*13-;2*11-;;;;/m0000..../s1.
What are the key properties of CID 158887683?
CID 158887683 has a molecular weight of 2026.55 g/mol, XLogP of 14.97, 21 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158887683 is sourced from PubChem (CID 158887683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).