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

C21H24FN3O — CID 22591125

IUPACN-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cccc(CNc2cc3c4c(c2)C2CNCCC2N4CCOC3)c1
InChIInChI=1S/C21H24FN3O/c22-16-3-1-2-14(8-16)11-24-17-9-15-13-26-7-6-25-20-4-5-23-12-19(20)18(10-17)21(15)25/h1-3,8-10,19-20,23-24H,4-7,11-13H2
InChIKeyDQOWRPFOQQHORU-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.23
Rot. Bonds3

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

N-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591125) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3-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-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591125
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cccc(CNc2cc3c4c(c2)C2CNCCC2N4CCOC3)c1
InChIInChI=1S/C21H24FN3O/c22-16-3-1-2-14(8-16)11-24-17-9-15-13-26-7-6-25-20-4-5-23-12-19(20)18(10-17)21(15)25/h1-3,8-10,19-20,23-24H,4-7,11-13H2
InChIKeyDQOWRPFOQQHORU-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-[(3-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-[(3-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-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591125) is N-[(3-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-[(3-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-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1cccc(CNc2cc3c4c(c2)C2CNCCC2N4CCOC3)c1.
What is the InChIKey of N-[(3-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 DQOWRPFOQQHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-16-3-1-2-14(8-16)11-24-17-9-15-13-26-7-6-25-20-4-5-23-12-19(20)18(10-17)21(15)25/h1-3,8-10,19-20,23-24H,4-7,11-13H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[(3-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-[(3-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 22591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).