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

C25H23ClFN3O — CID 146318458

IUPAC4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23ClFN3O/c1-2-16(25-29-21-5-3-13(26)9-22(21)30-25)24-17-11-15(12-18(17)24)31-23-7-8-28-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,29,30)/t15?,16?,17-,18+,24?
InChIKeyMEBRCYJMRDSPBZ-CXTBBMOCSA-N
MW435.93 g/mol
LogP6.50
Rot. Bonds5

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

4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (PubChem CID 146318458) has the molecular formula C25H23ClFN3O and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
PubChem CID146318458
Molecular FormulaC25H23ClFN3O
Molecular Weight435.93 g/mol
Exact Mass435.15
IUPAC Name4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23ClFN3O/c1-2-16(25-29-21-5-3-13(26)9-22(21)30-25)24-17-11-15(12-18(17)24)31-23-7-8-28-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,29,30)/t15?,16?,17-,18+,24?
InChIKeyMEBRCYJMRDSPBZ-CXTBBMOCSA-N
XLogP6.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The IUPAC name of 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline (CID 146318458) is 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline.
What is the SMILES notation for 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The canonical SMILES for 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is CCC(c1nc2ccc(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-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
The InChIKey is MEBRCYJMRDSPBZ-CXTBBMOCSA-N. The full InChI is InChI=1S/C25H23ClFN3O/c1-2-16(25-29-21-5-3-13(26)9-22(21)30-25)24-17-11-15(12-18(17)24)31-23-7-8-28-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,29,30)/t15?,16?,17-,18+,24?.
What are the key properties of 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline?
4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline has a molecular weight of 435.93 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]oxy]-6-fluoroquinoline is sourced from PubChem (CID 146318458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).