(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine

C29H28FN5O2 — CID 146676614

IUPAC(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(/C=N\O)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H28FN5O2/c1-18-11-20(13-21(30)12-18)24-16-32-26-6-5-19(25-4-2-3-22(34-25)15-33-36)14-23(26)29(24)35-9-7-28-27(17-35)31-8-10-37-28/h2-6,11-16,27-28,31,36H,7-10,17H2,1H3/b33-15-/t27-,28-/m1/s1
InChIKeyIWPCXRPLDPBLBP-PBRPMACISA-N
MW497.57 g/mol
LogP4.79
Rot. Bonds4

About (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine

(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 146676614) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
PubChem CID146676614
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(/C=N\O)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C29H28FN5O2/c1-18-11-20(13-21(30)12-18)24-16-32-26-6-5-19(25-4-2-3-22(34-25)15-33-36)14-23(26)29(24)35-9-7-28-27(17-35)31-8-10-37-28/h2-6,11-16,27-28,31,36H,7-10,17H2,1H3/b33-15-/t27-,28-/m1/s1
InChIKeyIWPCXRPLDPBLBP-PBRPMACISA-N
XLogP4.79
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine (CID 146676614) is (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(/C=N\O)n4)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is IWPCXRPLDPBLBP-PBRPMACISA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-18-11-20(13-21(30)12-18)24-16-32-26-6-5-19(25-4-2-3-22(34-25)15-33-36)14-23(26)29(24)35-9-7-28-27(17-35)31-8-10-37-28/h2-6,11-16,27-28,31,36H,7-10,17H2,1H3/b33-15-/t27-,28-/m1/s1.
What are the key properties of (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine?
(NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 497.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 146676614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).