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]-1-methylpyrazol-4-amine

C27H29FN6O — CID 146676600

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]-1-methylpyrazol-4-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4nn(C)cc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C27H29FN6O/c1-16-9-18(11-19(28)10-16)21-13-31-23-4-3-17(26-22(29)14-33(2)32-26)12-20(23)27(21)34-7-5-25-24(15-34)30-6-8-35-25/h3-4,9-14,24-25,30H,5-8,15,29H2,1-2H3/t24-,25-/m1/s1
InChIKeyOPSOUKIBXFBHKL-JWQCQUIFSA-N
MW472.57 g/mol
LogP3.90
Rot. Bonds3

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]-1-methylpyrazol-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]-1-methylpyrazol-4-amine (PubChem CID 146676600) has the molecular formula C27H29FN6O and a molecular weight of 472.57 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]-1-methylpyrazol-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]-1-methylpyrazol-4-amine
PubChem CID146676600
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
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]-1-methylpyrazol-4-amine
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4nn(C)cc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C27H29FN6O/c1-16-9-18(11-19(28)10-16)21-13-31-23-4-3-17(26-22(29)14-33(2)32-26)12-20(23)27(21)34-7-5-25-24(15-34)30-6-8-35-25/h3-4,9-14,24-25,30H,5-8,15,29H2,1-2H3/t24-,25-/m1/s1
InChIKeyOPSOUKIBXFBHKL-JWQCQUIFSA-N
XLogP3.90
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-1-methylpyrazol-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]-1-methylpyrazol-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]-1-methylpyrazol-4-amine (CID 146676600) 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]-1-methylpyrazol-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]-1-methylpyrazol-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]-1-methylpyrazol-4-amine is Cc1cc(F)cc(-c2cnc3ccc(-c4nn(C)cc4N)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
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]-1-methylpyrazol-4-amine?
The InChIKey is OPSOUKIBXFBHKL-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-16-9-18(11-19(28)10-16)21-13-31-23-4-3-17(26-22(29)14-33(2)32-26)12-20(23)27(21)34-7-5-25-24(15-34)30-6-8-35-25/h3-4,9-14,24-25,30H,5-8,15,29H2,1-2H3/t24-,25-/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]-1-methylpyrazol-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]-1-methylpyrazol-4-amine has a molecular weight of 472.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-methylpyrazol-4-amine is sourced from PubChem (CID 146676600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).