1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine

C24H31ClFN3 — CID 127028333

IUPAC1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine
SMILESCC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1nc2cc(Cl)ccc2cc1F
InChIInChI=1S/C24H31ClFN3/c1-15(28-23-21(26)9-19-2-3-20(25)10-22(19)29-23)4-5-27-14-24-11-16-6-17(12-24)8-18(7-16)13-24/h2-3,9-10,15-18,27H,4-8,11-14H2,1H3,(H,28,29)
InChIKeyKLCKWVJSRMUFFA-UHFFFAOYSA-N
MW415.98 g/mol
LogP6.02
Rot. Bonds7

About 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine

1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine (PubChem CID 127028333) has the molecular formula C24H31ClFN3 and a molecular weight of 415.98 g/mol. Its IUPAC name is 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine
PubChem CID127028333
Molecular FormulaC24H31ClFN3
Molecular Weight415.98 g/mol
Exact Mass415.22
IUPAC Name1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine
SMILESCC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1nc2cc(Cl)ccc2cc1F
InChIInChI=1S/C24H31ClFN3/c1-15(28-23-21(26)9-19-2-3-20(25)10-22(19)29-23)4-5-27-14-24-11-16-6-17(12-24)8-18(7-16)13-24/h2-3,9-10,15-18,27H,4-8,11-14H2,1H3,(H,28,29)
InChIKeyKLCKWVJSRMUFFA-UHFFFAOYSA-N
XLogP6.02
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.98
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine?
The IUPAC name of 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine (CID 127028333) is 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine is CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1nc2cc(Cl)ccc2cc1F.
What is the InChIKey of 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine?
The InChIKey is KLCKWVJSRMUFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3/c1-15(28-23-21(26)9-19-2-3-20(25)10-22(19)29-23)4-5-27-14-24-11-16-6-17(12-24)8-18(7-16)13-24/h2-3,9-10,15-18,27H,4-8,11-14H2,1H3,(H,28,29).
What are the key properties of 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine?
1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine has a molecular weight of 415.98 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine is sourced from PubChem (CID 127028333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).