2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine

C30H31FN6O2 — CID 146676619

IUPAC2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine
SMILESCO/N=C\c1ccnc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C30H31FN6O2/c1-18-11-21(13-22(31)12-18)24-16-35-25-4-3-19(29-28(32)20(5-7-34-29)15-36-38-2)14-23(25)30(24)37-9-6-27-26(17-37)33-8-10-39-27/h3-5,7,11-16,26-27,33H,6,8-10,17,32H2,1-2H3/b36-15-/t26-,27-/m1/s1
InChIKeyNJORHYRIVCMPBE-QUWONLRASA-N
MW526.62 g/mol
LogP4.54
Rot. Bonds5

About 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine

2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine (PubChem CID 146676619) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine.

Molecular Properties

Compound Name2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine
PubChem CID146676619
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine
SMILESCO/N=C\c1ccnc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C30H31FN6O2/c1-18-11-21(13-22(31)12-18)24-16-35-25-4-3-19(29-28(32)20(5-7-34-29)15-36-38-2)14-23(25)30(24)37-9-6-27-26(17-37)33-8-10-39-27/h3-5,7,11-16,26-27,33H,6,8-10,17,32H2,1-2H3/b36-15-/t26-,27-/m1/s1
InChIKeyNJORHYRIVCMPBE-QUWONLRASA-N
XLogP4.54
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.54
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 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine?
The IUPAC name of 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine (CID 146676619) is 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine.
What is the SMILES notation for 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine?
The canonical SMILES for 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine is CO/N=C\c1ccnc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CC[C@H]5OCCN[C@@H]5C4)c3c2)c1N.
What is the InChIKey of 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine?
The InChIKey is NJORHYRIVCMPBE-QUWONLRASA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-18-11-21(13-22(31)12-18)24-16-35-25-4-3-19(29-28(32)20(5-7-34-29)15-36-38-2)14-23(25)30(24)37-9-6-27-26(17-37)33-8-10-39-27/h3-5,7,11-16,26-27,33H,6,8-10,17,32H2,1-2H3/b36-15-/t26-,27-/m1/s1.
What are the key properties of 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine?
2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine has a molecular weight of 526.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-4-[(Z)-methoxyiminomethyl]pyridin-3-amine is sourced from PubChem (CID 146676619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).