3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine

C31H33FN6O2 — CID 146676616

IUPAC3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine
SMILESCO/N=C/Cc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C31H33FN6O2/c1-19-11-22(13-23(32)12-19)26-17-36-27-4-3-20(25-16-34-15-21(30(25)33)5-7-37-39-2)14-24(27)31(26)38-9-6-29-28(18-38)35-8-10-40-29/h3-4,7,11-17,28-29,35H,5-6,8-10,18H2,1-2H3,(H2,33,34)/b37-7+/t28-,29-/m1/s1
InChIKeyCOTSUYQXBUSKAC-FPPGWVNFSA-N
MW540.64 g/mol
LogP4.74
Rot. Bonds6

About 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine

3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine (PubChem CID 146676616) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine.

Molecular Properties

Compound Name3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine
PubChem CID146676616
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine
SMILESCO/N=C/Cc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C31H33FN6O2/c1-19-11-22(13-23(32)12-19)26-17-36-27-4-3-20(25-16-34-15-21(30(25)33)5-7-37-39-2)14-24(27)31(26)38-9-6-29-28(18-38)35-8-10-40-29/h3-4,7,11-17,28-29,35H,5-6,8-10,18H2,1-2H3,(H2,33,34)/b37-7+/t28-,29-/m1/s1
InChIKeyCOTSUYQXBUSKAC-FPPGWVNFSA-N
XLogP4.74
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine?
The IUPAC name of 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine (CID 146676616) is 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine.
What is the SMILES notation for 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine?
The canonical SMILES for 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine is CO/N=C/Cc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N.
What is the InChIKey of 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine?
The InChIKey is COTSUYQXBUSKAC-FPPGWVNFSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-19-11-22(13-23(32)12-19)26-17-36-27-4-3-20(25-16-34-15-21(30(25)33)5-7-37-39-2)14-24(27)31(26)38-9-6-29-28(18-38)35-8-10-40-29/h3-4,7,11-17,28-29,35H,5-6,8-10,18H2,1-2H3,(H2,33,34)/b37-7+/t28-,29-/m1/s1.
What are the key properties of 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine?
3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine has a molecular weight of 540.64 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-5-[(2E)-2-methoxyiminoethyl]pyridin-4-amine is sourced from PubChem (CID 146676616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).