4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline

C36H40F3N5 — CID 170088990

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
SMILESCC1=CC(C)CCCN1CCCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(F)ccc4ccccc34)c(F)c2n1
InChIInChI=1S/C36H40F3N5/c1-22-8-7-17-43(23(2)18-22)16-6-5-11-31-41-35-28(36(42-31)44-20-25-13-14-26(21-44)40-25)19-30(38)33(34(35)39)32-27-10-4-3-9-24(27)12-15-29(32)37/h3-4,9-10,12,15,18-19,22,25-26,40H,5-8,11,13-14,16-17,20-21H2,1-2H3
InChIKeyXSRPFLYZWDERGD-UHFFFAOYSA-N
MW599.75 g/mol
LogP7.77
Rot. Bonds7

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline (PubChem CID 170088990) has the molecular formula C36H40F3N5 and a molecular weight of 599.75 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
PubChem CID170088990
Molecular FormulaC36H40F3N5
Molecular Weight599.75 g/mol
Exact Mass599.32
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
SMILESCC1=CC(C)CCCN1CCCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(F)ccc4ccccc34)c(F)c2n1
InChIInChI=1S/C36H40F3N5/c1-22-8-7-17-43(23(2)18-22)16-6-5-11-31-41-35-28(36(42-31)44-20-25-13-14-26(21-44)40-25)19-30(38)33(34(35)39)32-27-10-4-3-9-24(27)12-15-29(32)37/h3-4,9-10,12,15,18-19,22,25-26,40H,5-8,11,13-14,16-17,20-21H2,1-2H3
InChIKeyXSRPFLYZWDERGD-UHFFFAOYSA-N
XLogP7.77
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline (CID 170088990) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline is CC1=CC(C)CCCN1CCCCc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(F)ccc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?
The InChIKey is XSRPFLYZWDERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5/c1-22-8-7-17-43(23(2)18-22)16-6-5-11-31-41-35-28(36(42-31)44-20-25-13-14-26(21-44)40-25)19-30(38)33(34(35)39)32-27-10-4-3-9-24(27)12-15-29(32)37/h3-4,9-10,12,15,18-19,22,25-26,40H,5-8,11,13-14,16-17,20-21H2,1-2H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline has a molecular weight of 599.75 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline is sourced from PubChem (CID 170088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).