4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline

C23H20ClFN4O — CID 146318455

IUPAC4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCC(c1nc2ncc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H20ClFN4O/c1-11(22-28-19-6-12(24)10-27-23(19)29-22)21-15-8-14(9-16(15)21)30-20-4-5-26-18-3-2-13(25)7-17(18)20/h2-7,10-11,14-16,21H,8-9H2,1H3,(H,27,28,29)/t11?,14?,15-,16+,21?
InChIKeyWFQWWVZVPRWWJN-QEUIKMJUSA-N
MW422.89 g/mol
LogP5.51
Rot. Bonds4

About 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline

4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (PubChem CID 146318455) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
PubChem CID146318455
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCC(c1nc2ncc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C23H20ClFN4O/c1-11(22-28-19-6-12(24)10-27-23(19)29-22)21-15-8-14(9-16(15)21)30-20-4-5-26-18-3-2-13(25)7-17(18)20/h2-7,10-11,14-16,21H,8-9H2,1H3,(H,27,28,29)/t11?,14?,15-,16+,21?
InChIKeyWFQWWVZVPRWWJN-QEUIKMJUSA-N
XLogP5.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The IUPAC name of 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (CID 146318455) is 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.
What is the SMILES notation for 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The canonical SMILES for 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is CC(c1nc2ncc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The InChIKey is WFQWWVZVPRWWJN-QEUIKMJUSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-11(22-28-19-6-12(24)10-27-23(19)29-22)21-15-8-14(9-16(15)21)30-20-4-5-26-18-3-2-13(25)7-17(18)20/h2-7,10-11,14-16,21H,8-9H2,1H3,(H,27,28,29)/t11?,14?,15-,16+,21?.
What are the key properties of 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline has a molecular weight of 422.89 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is sourced from PubChem (CID 146318455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).