(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine

C24H28FN3O — CID 144586521

IUPAC(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine
SMILESCCON[C@@H]1CCC2c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C24H28FN3O/c1-2-29-27-20-8-11-22-16(12-20)4-3-5-17-14-24-18(13-23(17)22)15-26-28(24)21-9-6-19(25)7-10-21/h6-7,9-10,13-16,20,22,27H,2-5,8,11-12H2,1H3/t16?,20-,22?/m1/s1
InChIKeyLHQANRSRJODXOI-PWOUQQLPSA-N
MW393.51 g/mol
LogP5.29
Rot. Bonds4

About (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine

(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine (PubChem CID 144586521) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine.

Molecular Properties

Compound Name(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine
PubChem CID144586521
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine
SMILESCCON[C@@H]1CCC2c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C24H28FN3O/c1-2-29-27-20-8-11-22-16(12-20)4-3-5-17-14-24-18(13-23(17)22)15-26-28(24)21-9-6-19(25)7-10-21/h6-7,9-10,13-16,20,22,27H,2-5,8,11-12H2,1H3/t16?,20-,22?/m1/s1
InChIKeyLHQANRSRJODXOI-PWOUQQLPSA-N
XLogP5.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine?
The IUPAC name of (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine (CID 144586521) is (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine.
What is the SMILES notation for (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine?
The canonical SMILES for (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine is CCON[C@@H]1CCC2c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1.
What is the InChIKey of (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine?
The InChIKey is LHQANRSRJODXOI-PWOUQQLPSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-2-29-27-20-8-11-22-16(12-20)4-3-5-17-14-24-18(13-23(17)22)15-26-28(24)21-9-6-19(25)7-10-21/h6-7,9-10,13-16,20,22,27H,2-5,8,11-12H2,1H3/t16?,20-,22?/m1/s1.
What are the key properties of (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine?
(5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine has a molecular weight of 393.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-ethoxy-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-amine is sourced from PubChem (CID 144586521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).