(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride

C47H60ClF3N8O4 — CID 172975014

IUPAC(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCc1c(C)nc2n(c1=O)CCCC2.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.Cl.O/N=C(\c1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C23H27FN4O2.C12H14F2N2O.C12H18N2O.ClH/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;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8;1-3-6-10-9(2)13-11-7-4-5-8-14(11)12(10)15;/h5-6,14,16H,2-4,7-13H2,1H3;1-2,7-8,15,17H,3-6H2;3-8H2,1-2H3;1H/b;16-12-;;
InChIKeyFVPGPFBVIZULJZ-XWRZSQNESA-N
MW893.50 g/mol
LogP8.00
Rot. Bonds8

About (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride

(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 172975014) has the molecular formula C47H60ClF3N8O4 and a molecular weight of 893.50 g/mol. Its IUPAC name is (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID172975014
Molecular FormulaC47H60ClF3N8O4
Molecular Weight893.50 g/mol
Exact Mass892.44
IUPAC Name(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCc1c(C)nc2n(c1=O)CCCC2.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.Cl.O/N=C(\c1ccc(F)cc1F)C1CCNCC1
InChIInChI=1S/C23H27FN4O2.C12H14F2N2O.C12H18N2O.ClH/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;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8;1-3-6-10-9(2)13-11-7-4-5-8-14(11)12(10)15;/h5-6,14,16H,2-4,7-13H2,1H3;1-2,7-8,15,17H,3-6H2;3-8H2,1-2H3;1H/b;16-12-;;
InChIKeyFVPGPFBVIZULJZ-XWRZSQNESA-N
XLogP8.00
TPSA143.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.50
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride with MolForge

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Related Compounds

3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 71316830
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;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10461237
3-cyclopentylpropanoic acid;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
CID 70675272
2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 58356968
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(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)
CID 66574554
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;yttrium
CID 58356964
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-iodo-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 118501854
3-(2-chloroethyl)-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-[2-[4-[(Z)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-9-(oxan-2-yloxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine
CID 172941653
ethyl [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] carbonate
CID 68529055
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-b][1,2,4]triazin-4-ium 4-oxide
CID 91130376
[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidin-1-ium-1-yl]methyl 2-propylpentanoate iodide
CID 53308276
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 154699492

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 172975014) is (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is CCCc1c(C)nc2n(c1=O)CCCC2.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2.Cl.O/N=C(\c1ccc(F)cc1F)C1CCNCC1.
What is the InChIKey of (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is FVPGPFBVIZULJZ-XWRZSQNESA-N. The full InChI is InChI=1S/C23H27FN4O2.C12H14F2N2O.C12H18N2O.ClH/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;13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8;1-3-6-10-9(2)13-11-7-4-5-8-14(11)12(10)15;/h5-6,14,16H,2-4,7-13H2,1H3;1-2,7-8,15,17H,3-6H2;3-8H2,1-2H3;1H/b;16-12-;;.
What are the key properties of (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
(NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 893.50 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(2,4-difluorophenyl)-piperidin-4-ylmethylidene]hydroxylamine;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;2-methyl-3-propyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 172975014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).