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

C35H43FN6O2 — CID 68821170

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine
SMILESCCC(N)Cc1c[nH]c2ccccc12.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C23H27FN4O2.C12H16N2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h5-6,14,16H,2-4,7-13H2,1H3;3-6,8,10,14H,2,7,13H2,1H3
InChIKeyYZIWOCMIBCTGBA-UHFFFAOYSA-N
MW598.77 g/mol
LogP6.04
Rot. Bonds7

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

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine (PubChem CID 68821170) has the molecular formula C35H43FN6O2 and a molecular weight of 598.77 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine
PubChem CID68821170
Molecular FormulaC35H43FN6O2
Molecular Weight598.77 g/mol
Exact Mass598.34
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine
SMILESCCC(N)Cc1c[nH]c2ccccc12.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C23H27FN4O2.C12H16N2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h5-6,14,16H,2-4,7-13H2,1H3;3-6,8,10,14H,2,7,13H2,1H3
InChIKeyYZIWOCMIBCTGBA-UHFFFAOYSA-N
XLogP6.04
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine (CID 68821170) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine is CCC(N)Cc1c[nH]c2ccccc12.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine?
The InChIKey is YZIWOCMIBCTGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2.C12H16N2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h5-6,14,16H,2-4,7-13H2,1H3;3-6,8,10,14H,2,7,13H2,1H3.
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine has a molecular weight of 598.77 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;1-(1H-indol-3-yl)butan-2-amine is sourced from PubChem (CID 68821170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).