N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H24FN3O — CID 22591266

IUPACN-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)ccc1F
InChIInChI=1S/C21H24FN3O/c1-13-8-15(2-3-19(13)22)24-16-9-14-12-26-7-6-25-20-4-5-23-11-18(20)17(10-16)21(14)25/h2-3,8-10,18,20,23-24H,4-7,11-12H2,1H3
InChIKeyKWPDPJHJAVNDHU-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.67
Rot. Bonds2

About N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591266) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591266
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)ccc1F
InChIInChI=1S/C21H24FN3O/c1-13-8-15(2-3-19(13)22)24-16-9-14-12-26-7-6-25-20-4-5-23-11-18(20)17(10-16)21(14)25/h2-3,8-10,18,20,23-24H,4-7,11-12H2,1H3
InChIKeyKWPDPJHJAVNDHU-UHFFFAOYSA-N
XLogP3.67
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591266) is N-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Cc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is KWPDPJHJAVNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-13-8-15(2-3-19(13)22)24-16-9-14-12-26-7-6-25-20-4-5-23-11-18(20)17(10-16)21(14)25/h2-3,8-10,18,20,23-24H,4-7,11-12H2,1H3.
What are the key properties of N-(4-fluoro-3-methylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-(4-fluoro-3-methylphenyl)-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 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-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 22591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).