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

C20H26FN5O — CID 172751841

IUPAC4-(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)c2cccc(F)c2n1
InChIInChI=1S/C20H26FN5O/c1-25-9-3-4-15(25)12-27-20-23-18-16(5-2-6-17(18)21)19(24-20)26-10-13-7-8-14(11-26)22-13/h2,5-6,13-15,22H,3-4,7-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyKMBXHWJTOPMCAA-NRXISQOPSA-N
MW371.46 g/mol
LogP2.18
Rot. Bonds4

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 172751841) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
PubChem CID172751841
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name4-(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)c2cccc(F)c2n1
InChIInChI=1S/C20H26FN5O/c1-25-9-3-4-15(25)12-27-20-23-18-16(5-2-6-17(18)21)19(24-20)26-10-13-7-8-14(11-26)22-13/h2,5-6,13-15,22H,3-4,7-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyKMBXHWJTOPMCAA-NRXISQOPSA-N
XLogP2.18
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123845
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123914
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 166063652
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-7-(1-methylindol-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 167400338
7-(4-chloro-1H-indol-3-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 167400210
7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 162765798
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-8-fluoro-2H-isoquinolin-3-one
CID 166535551
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 170186792
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170094742
4-[6-chloro-4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170117819
6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline
CID 174165219
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 172751841) is 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 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The canonical SMILES for 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)c2cccc(F)c2n1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The InChIKey is KMBXHWJTOPMCAA-NRXISQOPSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-25-9-3-4-15(25)12-27-20-23-18-16(5-2-6-17(18)21)19(24-20)26-10-13-7-8-14(11-26)22-13/h2,5-6,13-15,22H,3-4,7-12H2,1H3/t13?,14?,15-/m0/s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
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 371.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 172751841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).