3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol

C24H40FN5O — CID 144575555

IUPAC3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
SMILESCCC(CCNc1nc2ccc(F)cc2cc1C(N)N)NC1CCCCCC1.CCO
InChIInChI=1S/C22H34FN5.C2H6O/c1-2-17(27-18-7-5-3-4-6-8-18)11-12-26-22-19(21(24)25)14-15-13-16(23)9-10-20(15)28-22;1-2-3/h9-10,13-14,17-18,21,27H,2-8,11-12,24-25H2,1H3,(H,26,28);3H,2H2,1H3
InChIKeyOHEXYAGHAKXDRY-UHFFFAOYSA-N
MW433.62 g/mol
LogP4.18
Rot. Bonds8

About 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol

3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol (PubChem CID 144575555) has the molecular formula C24H40FN5O and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol.

Molecular Properties

Compound Name3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
PubChem CID144575555
Molecular FormulaC24H40FN5O
Molecular Weight433.62 g/mol
Exact Mass433.32
IUPAC Name3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
SMILESCCC(CCNc1nc2ccc(F)cc2cc1C(N)N)NC1CCCCCC1.CCO
InChIInChI=1S/C22H34FN5.C2H6O/c1-2-17(27-18-7-5-3-4-6-8-18)11-12-26-22-19(21(24)25)14-15-13-16(23)9-10-20(15)28-22;1-2-3/h9-10,13-14,17-18,21,27H,2-8,11-12,24-25H2,1H3,(H,26,28);3H,2H2,1H3
InChIKeyOHEXYAGHAKXDRY-UHFFFAOYSA-N
XLogP4.18
TPSA109.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol?
The IUPAC name of 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol (CID 144575555) is 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol.
What is the SMILES notation for 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol?
The canonical SMILES for 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol is CCC(CCNc1nc2ccc(F)cc2cc1C(N)N)NC1CCCCCC1.CCO.
What is the InChIKey of 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol?
The InChIKey is OHEXYAGHAKXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5.C2H6O/c1-2-17(27-18-7-5-3-4-6-8-18)11-12-26-22-19(21(24)25)14-15-13-16(23)9-10-20(15)28-22;1-2-3/h9-10,13-14,17-18,21,27H,2-8,11-12,24-25H2,1H3,(H,26,28);3H,2H2,1H3.
What are the key properties of 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol?
3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol has a molecular weight of 433.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol is sourced from PubChem (CID 144575555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).