4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline

C37H44F3N5 — CID 170102841

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline
SMILESCCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(CCCCN5CC(C)CC(C)C5)nc4c3F)c12
InChIInChI=1S/C37H44F3N5/c1-4-27-30(38)14-11-24-8-7-9-28(33(24)27)34-31(39)17-29-36(35(34)40)42-32(10-5-6-15-44-18-22(2)16-23(3)19-44)43-37(29)45-20-25-12-13-26(21-45)41-25/h7-9,11,14,17,22-23,25-26,41H,4-6,10,12-13,15-16,18-21H2,1-3H3
InChIKeyNXIRFVDFKAEECW-UHFFFAOYSA-N
MW615.79 g/mol
LogP7.67
Rot. Bonds8

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline (PubChem CID 170102841) has the molecular formula C37H44F3N5 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline
PubChem CID170102841
Molecular FormulaC37H44F3N5
Molecular Weight615.79 g/mol
Exact Mass615.35
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline
SMILESCCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(CCCCN5CC(C)CC(C)C5)nc4c3F)c12
InChIInChI=1S/C37H44F3N5/c1-4-27-30(38)14-11-24-8-7-9-28(33(24)27)34-31(39)17-29-36(35(34)40)42-32(10-5-6-15-44-18-22(2)16-23(3)19-44)43-37(29)45-20-25-12-13-26(21-45)41-25/h7-9,11,14,17,22-23,25-26,41H,4-6,10,12-13,15-16,18-21H2,1-3H3
InChIKeyNXIRFVDFKAEECW-UHFFFAOYSA-N
XLogP7.67
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 57.67
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline (CID 170102841) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline is CCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(CCCCN5CC(C)CC(C)C5)nc4c3F)c12.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline?
The InChIKey is NXIRFVDFKAEECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5/c1-4-27-30(38)14-11-24-8-7-9-28(33(24)27)34-31(39)17-29-36(35(34)40)42-32(10-5-6-15-44-18-22(2)16-23(3)19-44)43-37(29)45-20-25-12-13-26(21-45)41-25/h7-9,11,14,17,22-23,25-26,41H,4-6,10,12-13,15-16,18-21H2,1-3H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline has a molecular weight of 615.79 g/mol, XLogP of 7.67, 8 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-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline is sourced from PubChem (CID 170102841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).