N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H24FN3O — CID 22591162

IUPACN-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1ccccc1CNc1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C21H24FN3O/c22-19-4-2-1-3-14(19)11-24-16-9-15-13-26-8-7-25-20-5-6-23-12-18(20)17(10-16)21(15)25/h1-4,9-10,18,20,23-24H,5-8,11-13H2
InChIKeyVTSLQNDHWSKGSN-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.23
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591162) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591162
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1ccccc1CNc1cc2c3c(c1)C1CNCCC1N3CCOC2
InChIInChI=1S/C21H24FN3O/c22-19-4-2-1-3-14(19)11-24-16-9-15-13-26-8-7-25-20-5-6-23-12-18(20)17(10-16)21(15)25/h1-4,9-10,18,20,23-24H,5-8,11-13H2
InChIKeyVTSLQNDHWSKGSN-UHFFFAOYSA-N
XLogP3.23
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591162) is N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1ccccc1CNc1cc2c3c(c1)C1CNCCC1N3CCOC2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is VTSLQNDHWSKGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-4-2-1-3-14(19)11-24-16-9-15-13-26-8-7-25-20-5-6-23-12-18(20)17(10-16)21(15)25/h1-4,9-10,18,20,23-24H,5-8,11-13H2.
What are the key properties of N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 353.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 22591162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).