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

C29H30F2N4 — CID 170104668

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline
SMILESCCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cccc4cccc(CC)c34)c(F)c2n1
InChIInChI=1S/C29H30F2N4/c1-3-7-24-33-28-22(29(34-24)35-15-19-12-13-20(16-35)32-19)14-23(30)26(27(28)31)21-11-6-10-18-9-5-8-17(4-2)25(18)21/h5-6,8-11,14,19-20,32H,3-4,7,12-13,15-16H2,1-2H3
InChIKeyPICQOERFTVGBGT-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.18
Rot. Bonds5

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline (PubChem CID 170104668) has the molecular formula C29H30F2N4 and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline
PubChem CID170104668
Molecular FormulaC29H30F2N4
Molecular Weight472.58 g/mol
Exact Mass472.24
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline
SMILESCCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cccc4cccc(CC)c34)c(F)c2n1
InChIInChI=1S/C29H30F2N4/c1-3-7-24-33-28-22(29(34-24)35-15-19-12-13-20(16-35)32-19)14-23(30)26(27(28)31)21-11-6-10-18-9-5-8-17(4-2)25(18)21/h5-6,8-11,14,19-20,32H,3-4,7,12-13,15-16H2,1-2H3
InChIKeyPICQOERFTVGBGT-UHFFFAOYSA-N
XLogP6.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.18
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)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline (CID 170104668) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline is CCCc1nc(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)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline?
The InChIKey is PICQOERFTVGBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4/c1-3-7-24-33-28-22(29(34-24)35-15-19-12-13-20(16-35)32-19)14-23(30)26(27(28)31)21-11-6-10-18-9-5-8-17(4-2)25(18)21/h5-6,8-11,14,19-20,32H,3-4,7,12-13,15-16H2,1-2H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline has a molecular weight of 472.58 g/mol, XLogP of 6.18, 5 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)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline is sourced from PubChem (CID 170104668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).