N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine

C27H23F3N4O — CID 140837106

IUPACN-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4C=NO)cc23)CC1
InChIInChI=1S/C27H23F3N4O/c28-18-10-17(11-19(29)13-18)23-14-32-26-5-4-16(21-2-1-3-25(30)24(21)15-33-35)12-22(26)27(23)34-8-6-20(31)7-9-34/h1-5,10-15,20,35H,6-9,31H2
InChIKeyFGDFFXABWRUDRT-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.72
Rot. Bonds4

About N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine

N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine (PubChem CID 140837106) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
PubChem CID140837106
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC NameN-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4C=NO)cc23)CC1
InChIInChI=1S/C27H23F3N4O/c28-18-10-17(11-19(29)13-18)23-14-32-26-5-4-16(21-2-1-3-25(30)24(21)15-33-35)12-22(26)27(23)34-8-6-20(31)7-9-34/h1-5,10-15,20,35H,6-9,31H2
InChIKeyFGDFFXABWRUDRT-UHFFFAOYSA-N
XLogP5.72
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]methylidene]hydroxylamine
CID 146676574
(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
CID 134168318
(NE)-N-[[4-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 146676584
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-(azetidin-1-yl)pyridine-3-carboxamide
CID 140837210
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
N-[[3-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 175383689
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine (CID 140837106) is N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4C=NO)cc23)CC1.
What is the InChIKey of N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
The InChIKey is FGDFFXABWRUDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c28-18-10-17(11-19(29)13-18)23-14-32-26-5-4-16(21-2-1-3-25(30)24(21)15-33-35)12-22(26)27(23)34-8-6-20(31)7-9-34/h1-5,10-15,20,35H,6-9,31H2.
What are the key properties of N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine?
N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine has a molecular weight of 476.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-fluorophenyl]methylidene]hydroxylamine is sourced from PubChem (CID 140837106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).