(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol

C24H20ClFN6O2 — CID 155390269

IUPAC(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol
SMILESNc1nc2cc(CCC3=C[C@@H](n4ccc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C24H20ClFN6O2/c25-16-10-15-17(26)7-12(8-18(15)30-22(16)27)1-2-13-9-19(21(34)20(13)33)32-5-3-14-23-28-4-6-31(23)11-29-24(14)32/h3-11,19-21,33-34H,1-2H2,(H2,27,30)/t19-,20-,21+/m1/s1
InChIKeyNWMBKCVEMNZVPH-NJYVYQBISA-N
MW478.92 g/mol
LogP3.44
Rot. Bonds4

About (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol (PubChem CID 155390269) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol
PubChem CID155390269
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol
SMILESNc1nc2cc(CCC3=C[C@@H](n4ccc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
InChIInChI=1S/C24H20ClFN6O2/c25-16-10-15-17(26)7-12(8-18(15)30-22(16)27)1-2-13-9-19(21(34)20(13)33)32-5-3-14-23-28-4-6-31(23)11-29-24(14)32/h3-11,19-21,33-34H,1-2H2,(H2,27,30)/t19-,20-,21+/m1/s1
InChIKeyNWMBKCVEMNZVPH-NJYVYQBISA-N
XLogP3.44
TPSA114.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol (CID 155390269) is (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol is Nc1nc2cc(CCC3=C[C@@H](n4ccc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.
What is the InChIKey of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol?
The InChIKey is NWMBKCVEMNZVPH-NJYVYQBISA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c25-16-10-15-17(26)7-12(8-18(15)30-22(16)27)1-2-13-9-19(21(34)20(13)33)32-5-3-14-23-28-4-6-31(23)11-29-24(14)32/h3-11,19-21,33-34H,1-2H2,(H2,27,30)/t19-,20-,21+/m1/s1.
What are the key properties of (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol has a molecular weight of 478.92 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 155390269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).