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

C24H21ClFN3O — CID 146318406

IUPAC4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21ClFN3O/c1-12(24-28-20-4-2-13(25)8-21(20)29-24)23-16-10-15(11-17(16)23)30-22-6-7-27-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,28,29)/t12?,15?,16-,17+,23?
InChIKeyCVQRTEQBNAXDRJ-FKJGDGODSA-N
MW421.90 g/mol
LogP6.11
Rot. Bonds4

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

4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (PubChem CID 146318406) has the molecular formula C24H21ClFN3O and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
PubChem CID146318406
Molecular FormulaC24H21ClFN3O
Molecular Weight421.90 g/mol
Exact Mass421.14
IUPAC Name4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21ClFN3O/c1-12(24-28-20-4-2-13(25)8-21(20)29-24)23-16-10-15(11-17(16)23)30-22-6-7-27-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,28,29)/t12?,15?,16-,17+,23?
InChIKeyCVQRTEQBNAXDRJ-FKJGDGODSA-N
XLogP6.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The IUPAC name of 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (CID 146318406) is 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.
What is the SMILES notation for 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The canonical SMILES for 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is CC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The InChIKey is CVQRTEQBNAXDRJ-FKJGDGODSA-N. The full InChI is InChI=1S/C24H21ClFN3O/c1-12(24-28-20-4-2-13(25)8-21(20)29-24)23-16-10-15(11-17(16)23)30-22-6-7-27-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,28,29)/t12?,15?,16-,17+,23?.
What are the key properties of 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline has a molecular weight of 421.90 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is sourced from PubChem (CID 146318406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).