7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

C20H25BrFN5O — CID 166071896

IUPAC7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1
InChIInChI=1S/C20H25BrFN5O/c1-26-8-2-3-14(26)11-28-20-24-18-15(6-7-16(21)17(18)22)19(25-20)27-9-12-4-5-13(10-27)23-12/h6-7,12-14,23H,2-5,8-11H2,1H3/t12?,13?,14-/m0/s1
InChIKeyKGGHUDIXXPAQBE-RUXDESIVSA-N
MW450.36 g/mol
LogP2.94
Rot. Bonds4

About 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 166071896) has the molecular formula C20H25BrFN5O and a molecular weight of 450.36 g/mol. Its IUPAC name is 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

Compound Name7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
PubChem CID166071896
Molecular FormulaC20H25BrFN5O
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1
InChIInChI=1S/C20H25BrFN5O/c1-26-8-2-3-14(26)11-28-20-24-18-15(6-7-16(21)17(18)22)19(25-20)27-9-12-4-5-13(10-27)23-12/h6-7,12-14,23H,2-5,8-11H2,1H3/t12?,13?,14-/m0/s1
InChIKeyKGGHUDIXXPAQBE-RUXDESIVSA-N
XLogP2.94
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The IUPAC name of 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 166071896) is 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.
What is the SMILES notation for 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The canonical SMILES for 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1.
What is the InChIKey of 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The InChIKey is KGGHUDIXXPAQBE-RUXDESIVSA-N. The full InChI is InChI=1S/C20H25BrFN5O/c1-26-8-2-3-14(26)11-28-20-24-18-15(6-7-16(21)17(18)22)19(25-20)27-9-12-4-5-13(10-27)23-12/h6-7,12-14,23H,2-5,8-11H2,1H3/t12?,13?,14-/m0/s1.
What are the key properties of 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 450.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 166071896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).