3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine

C29H28F2N6O2 — CID 155295587

IUPAC3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine
SMILESCO/N=C\c1ccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(N)n1
InChIInChI=1S/C29H28F2N6O2/c1-38-35-14-21-3-4-22(29(32)36-21)17-2-5-25-23(12-17)28(37-8-6-26-27(16-37)39-9-7-33-26)24(15-34-25)18-10-19(30)13-20(31)11-18/h2-5,10-15,26-27,33H,6-9,16H2,1H3,(H2,32,36)/b35-14-/t26?,27-/m1/s1
InChIKeyWLRIZSWIJZGZNY-BVQISBHJSA-N
MW530.58 g/mol
LogP4.37
Rot. Bonds5

About 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine

3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine (PubChem CID 155295587) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine
PubChem CID155295587
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine
SMILESCO/N=C\c1ccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(N)n1
InChIInChI=1S/C29H28F2N6O2/c1-38-35-14-21-3-4-22(29(32)36-21)17-2-5-25-23(12-17)28(37-8-6-26-27(16-37)39-9-7-33-26)24(15-34-25)18-10-19(30)13-20(31)11-18/h2-5,10-15,26-27,33H,6-9,16H2,1H3,(H2,32,36)/b35-14-/t26?,27-/m1/s1
InChIKeyWLRIZSWIJZGZNY-BVQISBHJSA-N
XLogP4.37
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.37
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)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine?
The IUPAC name of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine (CID 155295587) is 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine.
What is the SMILES notation for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine?
The canonical SMILES for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine is CO/N=C\c1ccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(N)n1.
What is the InChIKey of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine?
The InChIKey is WLRIZSWIJZGZNY-BVQISBHJSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-38-35-14-21-3-4-22(29(32)36-21)17-2-5-25-23(12-17)28(37-8-6-26-27(16-37)39-9-7-33-26)24(15-34-25)18-10-19(30)13-20(31)11-18/h2-5,10-15,26-27,33H,6-9,16H2,1H3,(H2,32,36)/b35-14-/t26?,27-/m1/s1.
What are the key properties of 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine?
3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine has a molecular weight of 530.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-6-[(Z)-methoxyiminomethyl]pyridin-2-amine is sourced from PubChem (CID 155295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).