10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

C21H22ClFN4 — CID 90086422

IUPAC10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESFCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)nc2)CCN2CCCC12
InChIInChI=1S/C21H22ClFN4/c22-19-6-3-14(13-24-19)7-11-27-17-8-10-26-9-1-2-16(26)20(17)21-18(27)5-4-15(12-23)25-21/h3-6,13,16H,1-2,7-12H2
InChIKeyMKTPLVNKZVHSMO-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.49
Rot. Bonds4

About 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (PubChem CID 90086422) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.

Molecular Properties

Compound Name10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
PubChem CID90086422
Molecular FormulaC21H22ClFN4
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC Name10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESFCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)nc2)CCN2CCCC12
InChIInChI=1S/C21H22ClFN4/c22-19-6-3-14(13-24-19)7-11-27-17-8-10-26-9-1-2-16(26)20(17)21-18(27)5-4-15(12-23)25-21/h3-6,13,16H,1-2,7-12H2
InChIKeyMKTPLVNKZVHSMO-UHFFFAOYSA-N
XLogP4.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The IUPAC name of 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (CID 90086422) is 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.
What is the SMILES notation for 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The canonical SMILES for 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is FCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)nc2)CCN2CCCC12.
What is the InChIKey of 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The InChIKey is MKTPLVNKZVHSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4/c22-19-6-3-14(13-24-19)7-11-27-17-8-10-26-9-1-2-16(26)20(17)21-18(27)5-4-15(12-23)25-21/h3-6,13,16H,1-2,7-12H2.
What are the key properties of 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene has a molecular weight of 384.89 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is sourced from PubChem (CID 90086422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).