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

C25H23ClFN3 — CID 164611621

IUPAC4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23ClFN3/c1-2-16(25-29-22-5-3-14(26)11-23(22)30-25)24-19-9-13(10-20(19)24)17-7-8-28-21-6-4-15(27)12-18(17)21/h3-8,11-13,16,19-20,24H,2,9-10H2,1H3,(H,29,30)/t13?,16?,19-,20+,24?
InChIKeyMPTQHRCGXTZZGU-FFICQGCZSA-N
MW419.93 g/mol
LogP6.84
Rot. Bonds4

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

4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline (PubChem CID 164611621) has the molecular formula C25H23ClFN3 and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
PubChem CID164611621
Molecular FormulaC25H23ClFN3
Molecular Weight419.93 g/mol
Exact Mass419.16
IUPAC Name4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23ClFN3/c1-2-16(25-29-22-5-3-14(26)11-23(22)30-25)24-19-9-13(10-20(19)24)17-7-8-28-21-6-4-15(27)12-18(17)21/h3-8,11-13,16,19-20,24H,2,9-10H2,1H3,(H,29,30)/t13?,16?,19-,20+,24?
InChIKeyMPTQHRCGXTZZGU-FFICQGCZSA-N
XLogP6.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]-6-fluoroquinoline?
The IUPAC name of 4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline (CID 164611621) is 4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-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]-6-fluoroquinoline?
The canonical SMILES for 4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline is CCC(c1nc2ccc(Cl)cc2[nH]1)C1[C@H]2CC(c3ccnc4ccc(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]-6-fluoroquinoline?
The InChIKey is MPTQHRCGXTZZGU-FFICQGCZSA-N. The full InChI is InChI=1S/C25H23ClFN3/c1-2-16(25-29-22-5-3-14(26)11-23(22)30-25)24-19-9-13(10-20(19)24)17-7-8-28-21-6-4-15(27)12-18(17)21/h3-8,11-13,16,19-20,24H,2,9-10H2,1H3,(H,29,30)/t13?,16?,19-,20+,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]-6-fluoroquinoline?
4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline has a molecular weight of 419.93 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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]-6-fluoroquinoline is sourced from PubChem (CID 164611621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).