(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one

C17H18Br2Cl2N8O2 — CID 171351849

IUPAC(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
SMILESNC1=N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CCl)[C@H]1CN3C(=O)c4cc(Br)c(Br)n4[C@@H]4N=C(N)N[C@@]43[C@@H]12
InChIInChI=1S/C17H18Br2Cl2N8O2/c18-6-1-7-11(30)28-3-5-4(2-20)9(21)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3H2,(H3,22,24,27)(H3,23,25,26)/t4-,5-,8+,9+,12+,13+,16+,17-/m1/s1
InChIKeyRSWRDCQCGHAQMB-QCRYCDAWSA-N
MW597.10 g/mol
LogP0.28
Rot. Bonds1

About (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one

(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one (PubChem CID 171351849) has the molecular formula C17H18Br2Cl2N8O2 and a molecular weight of 597.10 g/mol. Its IUPAC name is (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one.

Molecular Properties

Compound Name(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
PubChem CID171351849
Molecular FormulaC17H18Br2Cl2N8O2
Molecular Weight597.10 g/mol
Exact Mass593.93
IUPAC Name(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
SMILESNC1=N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CCl)[C@H]1CN3C(=O)c4cc(Br)c(Br)n4[C@@H]4N=C(N)N[C@@]43[C@@H]12
InChIInChI=1S/C17H18Br2Cl2N8O2/c18-6-1-7-11(30)28-3-5-4(2-20)9(21)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3H2,(H3,22,24,27)(H3,23,25,26)/t4-,5-,8+,9+,12+,13+,16+,17-/m1/s1
InChIKeyRSWRDCQCGHAQMB-QCRYCDAWSA-N
XLogP0.28
TPSA146.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.10
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?
The IUPAC name of (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one (CID 171351849) is (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one.
What is the SMILES notation for (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?
The canonical SMILES for (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one is NC1=N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CCl)[C@H]1CN3C(=O)c4cc(Br)c(Br)n4[C@@H]4N=C(N)N[C@@]43[C@@H]12.
What is the InChIKey of (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?
The InChIKey is RSWRDCQCGHAQMB-QCRYCDAWSA-N. The full InChI is InChI=1S/C17H18Br2Cl2N8O2/c18-6-1-7-11(30)28-3-5-4(2-20)9(21)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3H2,(H3,22,24,27)(H3,23,25,26)/t4-,5-,8+,9+,12+,13+,16+,17-/m1/s1.
What are the key properties of (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?
(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one has a molecular weight of 597.10 g/mol, XLogP of 0.28, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-15'-(chloromethyl)-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one is sourced from PubChem (CID 171351849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).