3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C35H41FN6O3 — CID 59980717

IUPAC3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(N5CCC(C6NOc7cc(F)ccc76)CC5)ccc34)CC1)CCCC2
InChIInChI=1S/C35H41FN6O3/c1-22-27(35(43)42-14-3-2-4-32(42)37-22)13-17-40-15-9-23(10-16-40)33-29-8-6-26(21-31(29)45-39-33)41-18-11-24(12-19-41)34-28-7-5-25(36)20-30(28)44-38-34/h5-8,20-21,23-24,34,38H,2-4,9-19H2,1H3
InChIKeyYARDCAUJAFMQBO-UHFFFAOYSA-N
MW612.75 g/mol
LogP5.45
Rot. Bonds6

About 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 59980717) has the molecular formula C35H41FN6O3 and a molecular weight of 612.75 g/mol. Its IUPAC name is 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID59980717
Molecular FormulaC35H41FN6O3
Molecular Weight612.75 g/mol
Exact Mass612.32
IUPAC Name3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(N5CCC(C6NOc7cc(F)ccc76)CC5)ccc34)CC1)CCCC2
InChIInChI=1S/C35H41FN6O3/c1-22-27(35(43)42-14-3-2-4-32(42)37-22)13-17-40-15-9-23(10-16-40)33-29-8-6-26(21-31(29)45-39-33)41-18-11-24(12-19-41)34-28-7-5-25(36)20-30(28)44-38-34/h5-8,20-21,23-24,34,38H,2-4,9-19H2,1H3
InChIKeyYARDCAUJAFMQBO-UHFFFAOYSA-N
XLogP5.45
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 59980717) is 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(N5CCC(C6NOc7cc(F)ccc76)CC5)ccc34)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YARDCAUJAFMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O3/c1-22-27(35(43)42-14-3-2-4-32(42)37-22)13-17-40-15-9-23(10-16-40)33-29-8-6-26(21-31(29)45-39-33)41-18-11-24(12-19-41)34-28-7-5-25(36)20-30(28)44-38-34/h5-8,20-21,23-24,34,38H,2-4,9-19H2,1H3.
What are the key properties of 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 612.75 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 59980717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).