4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline

C28H28F2N4 — CID 170095424

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline
SMILESCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cccc4cccc(CC)c34)c(F)c2n1
InChIInChI=1S/C28H28F2N4/c1-3-16-7-5-8-17-9-6-10-20(24(16)17)25-22(29)13-21-27(26(25)30)32-23(4-2)33-28(21)34-14-18-11-12-19(15-34)31-18/h5-10,13,18-19,31H,3-4,11-12,14-15H2,1-2H3
InChIKeyQHOMKVDDHHZTOA-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.79
Rot. Bonds4

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline (PubChem CID 170095424) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline
PubChem CID170095424
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline
SMILESCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cccc4cccc(CC)c34)c(F)c2n1
InChIInChI=1S/C28H28F2N4/c1-3-16-7-5-8-17-9-6-10-20(24(16)17)25-22(29)13-21-27(26(25)30)32-23(4-2)33-28(21)34-14-18-11-12-19(15-34)31-18/h5-10,13,18-19,31H,3-4,11-12,14-15H2,1-2H3
InChIKeyQHOMKVDDHHZTOA-UHFFFAOYSA-N
XLogP5.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline (CID 170095424) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline is CCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cccc4cccc(CC)c34)c(F)c2n1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline?
The InChIKey is QHOMKVDDHHZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-3-16-7-5-8-17-9-6-10-20(24(16)17)25-22(29)13-21-27(26(25)30)32-23(4-2)33-28(21)34-14-18-11-12-19(15-34)31-18/h5-10,13,18-19,31H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline has a molecular weight of 458.56 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline is sourced from PubChem (CID 170095424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).