7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one

C23H28F3N7O2 — CID 123974991

IUPAC7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1C(=O)C(F)(F)Oc2cc(Nc3ncc(F)c(NCC4CCCN5CCCCC45)n3)cnc21
InChIInChI=1S/C23H28F3N7O2/c1-2-33-20-18(35-23(25,26)21(33)34)10-15(12-28-20)30-22-29-13-16(24)19(31-22)27-11-14-6-5-9-32-8-4-3-7-17(14)32/h10,12-14,17H,2-9,11H2,1H3,(H2,27,29,30,31)
InChIKeyDYPGKOBODOMQJA-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.77
Rot. Bonds6

About 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one

7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 123974991) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one
PubChem CID123974991
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1C(=O)C(F)(F)Oc2cc(Nc3ncc(F)c(NCC4CCCN5CCCCC45)n3)cnc21
InChIInChI=1S/C23H28F3N7O2/c1-2-33-20-18(35-23(25,26)21(33)34)10-15(12-28-20)30-22-29-13-16(24)19(31-22)27-11-14-6-5-9-32-8-4-3-7-17(14)32/h10,12-14,17H,2-9,11H2,1H3,(H2,27,29,30,31)
InChIKeyDYPGKOBODOMQJA-UHFFFAOYSA-N
XLogP3.77
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-fluoro-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198835
3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 90199014
5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methoxypyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorobenzonitrile
CID 90198867
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199069
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198960
4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 123431723
1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
CID 90199021
2-N-ethyl-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80777288
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80944062
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methyl-2-N-[4-methyl-2-(tetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 154352014
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90199079
tert-butyl 2-[[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71014688

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one (CID 123974991) is 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one is CCN1C(=O)C(F)(F)Oc2cc(Nc3ncc(F)c(NCC4CCCN5CCCCC45)n3)cnc21.
What is the InChIKey of 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is DYPGKOBODOMQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-2-33-20-18(35-23(25,26)21(33)34)10-15(12-28-20)30-22-29-13-16(24)19(31-22)27-11-14-6-5-9-32-8-4-3-7-17(14)32/h10,12-14,17H,2-9,11H2,1H3,(H2,27,29,30,31).
What are the key properties of 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one?
7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 491.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 123974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).