4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine

C30H34FN5 — CID 170101003

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H34FN5/c1-35(2)17-6-5-12-27-33-29-26(30(34-27)36-18-21-13-14-22(19-36)32-21)16-15-25(28(29)31)24-11-7-9-20-8-3-4-10-23(20)24/h3-4,7-11,15-16,21-22,32H,5-6,12-14,17-19H2,1-2H3
InChIKeyQCDVMRGJVXCPPG-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.41
Rot. Bonds7

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 170101003) has the molecular formula C30H34FN5 and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID170101003
Molecular FormulaC30H34FN5
Molecular Weight483.64 g/mol
Exact Mass483.28
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cccc4ccccc34)c(F)c2n1
InChIInChI=1S/C30H34FN5/c1-35(2)17-6-5-12-27-33-29-26(30(34-27)36-18-21-13-14-22(19-36)32-21)16-15-25(28(29)31)24-11-7-9-20-8-3-4-10-23(20)24/h3-4,7-11,15-16,21-22,32H,5-6,12-14,17-19H2,1-2H3
InChIKeyQCDVMRGJVXCPPG-UHFFFAOYSA-N
XLogP5.41
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine (CID 170101003) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cccc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is QCDVMRGJVXCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5/c1-35(2)17-6-5-12-27-33-29-26(30(34-27)36-18-21-13-14-22(19-36)32-21)16-15-25(28(29)31)24-11-7-9-20-8-3-4-10-23(20)24/h3-4,7-11,15-16,21-22,32H,5-6,12-14,17-19H2,1-2H3.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 483.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 170101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).