6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline

C31H38FN5O — CID 170368820

IUPAC6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline
SMILESCN1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4CCCC5)c(F)cc23)CC1
InChIInChI=1S/C31H38FN5O/c1-35-15-17-36(18-16-35)29-26-19-27(32)25(24-10-4-8-22-7-2-3-9-23(22)24)20-28(26)33-30(34-29)38-21-31-11-5-13-37(31)14-6-12-31/h4,8,10,19-20H,2-3,5-7,9,11-18,21H2,1H3
InChIKeyUFWRLJNSPMPJPM-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.07
Rot. Bonds5

About 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline

6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline (PubChem CID 170368820) has the molecular formula C31H38FN5O and a molecular weight of 515.68 g/mol. Its IUPAC name is 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline.

Molecular Properties

Compound Name6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline
PubChem CID170368820
Molecular FormulaC31H38FN5O
Molecular Weight515.68 g/mol
Exact Mass515.31
IUPAC Name6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline
SMILESCN1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4CCCC5)c(F)cc23)CC1
InChIInChI=1S/C31H38FN5O/c1-35-15-17-36(18-16-35)29-26-19-27(32)25(24-10-4-8-22-7-2-3-9-23(22)24)20-28(26)33-30(34-29)38-21-31-11-5-13-37(31)14-6-12-31/h4,8,10,19-20H,2-3,5-7,9,11-18,21H2,1H3
InChIKeyUFWRLJNSPMPJPM-UHFFFAOYSA-N
XLogP5.07
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline?
The IUPAC name of 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline (CID 170368820) is 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline.
What is the SMILES notation for 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline?
The canonical SMILES for 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline is CN1CCN(c2nc(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4CCCC5)c(F)cc23)CC1.
What is the InChIKey of 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline?
The InChIKey is UFWRLJNSPMPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O/c1-35-15-17-36(18-16-35)29-26-19-27(32)25(24-10-4-8-22-7-2-3-9-23(22)24)20-28(26)33-30(34-29)38-21-31-11-5-13-37(31)14-6-12-31/h4,8,10,19-20H,2-3,5-7,9,11-18,21H2,1H3.
What are the key properties of 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline?
6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline has a molecular weight of 515.68 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-methylpiperazin-1-yl)-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline is sourced from PubChem (CID 170368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).