4-[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-methylpyrazole-3-carboxamide

C28H29FN6O2 — CID 146676607

IUPAC4-[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-methylpyrazole-3-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cn(C)nc4C(N)=O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H29FN6O2/c1-16-9-18(11-19(29)10-16)21-13-32-23-4-3-17(22-14-34(2)33-26(22)28(30)36)12-20(23)27(21)35-7-5-25-24(15-35)31-6-8-37-25/h3-4,9-14,24-25,31H,5-8,15H2,1-2H3,(H2,30,36)/t24-,25-/m1/s1
InChIKeyRHGDLLNHYRZNDS-JWQCQUIFSA-N
MW500.58 g/mol
LogP3.42
Rot. Bonds4

About 4-[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-methylpyrazole-3-carboxamide

4-[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-methylpyrazole-3-carboxamide (PubChem CID 146676607) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[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-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[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-methylpyrazole-3-carboxamide
PubChem CID146676607
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name4-[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-methylpyrazole-3-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cn(C)nc4C(N)=O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H29FN6O2/c1-16-9-18(11-19(29)10-16)21-13-32-23-4-3-17(22-14-34(2)33-26(22)28(30)36)12-20(23)27(21)35-7-5-25-24(15-35)31-6-8-37-25/h3-4,9-14,24-25,31H,5-8,15H2,1-2H3,(H2,30,36)/t24-,25-/m1/s1
InChIKeyRHGDLLNHYRZNDS-JWQCQUIFSA-N
XLogP3.42
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[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-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[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-methylpyrazole-3-carboxamide (CID 146676607) is 4-[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-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[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-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[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-methylpyrazole-3-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cn(C)nc4C(N)=O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 4-[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-methylpyrazole-3-carboxamide?
The InChIKey is RHGDLLNHYRZNDS-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-16-9-18(11-19(29)10-16)21-13-32-23-4-3-17(22-14-34(2)33-26(22)28(30)36)12-20(23)27(21)35-7-5-25-24(15-35)31-6-8-37-25/h3-4,9-14,24-25,31H,5-8,15H2,1-2H3,(H2,30,36)/t24-,25-/m1/s1.
What are the key properties of 4-[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-methylpyrazole-3-carboxamide?
4-[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-methylpyrazole-3-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146676607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).