(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

C27H28FN5O2 — CID 118057961

IUPAC(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc4c(cnn4C)c3)c2N2CC[C@H]3NCCOC3C2)c1
InChIInChI=1S/C27H28FN5O2/c1-32-25-4-3-17(9-19(25)13-31-32)22-14-29-15-23(18-10-20(28)12-21(11-18)34-2)27(22)33-7-5-24-26(16-33)35-8-6-30-24/h3-4,9-15,24,26,30H,5-8,16H2,1-2H3/t24-,26?/m1/s1
InChIKeyVKIHJGUEAQCMLT-RMVMEJTISA-N
MW473.55 g/mol
LogP4.02
Rot. Bonds4

About (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 118057961) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
PubChem CID118057961
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc4c(cnn4C)c3)c2N2CC[C@H]3NCCOC3C2)c1
InChIInChI=1S/C27H28FN5O2/c1-32-25-4-3-17(9-19(25)13-31-32)22-14-29-15-23(18-10-20(28)12-21(11-18)34-2)27(22)33-7-5-24-26(16-33)35-8-6-30-24/h3-4,9-15,24,26,30H,5-8,16H2,1-2H3/t24-,26?/m1/s1
InChIKeyVKIHJGUEAQCMLT-RMVMEJTISA-N
XLogP4.02
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The IUPAC name of (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 118057961) is (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is COc1cc(F)cc(-c2cncc(-c3ccc4c(cnn4C)c3)c2N2CC[C@H]3NCCOC3C2)c1.
What is the InChIKey of (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The InChIKey is VKIHJGUEAQCMLT-RMVMEJTISA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-32-25-4-3-17(9-19(25)13-31-32)22-14-29-15-23(18-10-20(28)12-21(11-18)34-2)27(22)33-7-5-24-26(16-33)35-8-6-30-24/h3-4,9-15,24,26,30H,5-8,16H2,1-2H3/t24-,26?/m1/s1.
What are the key properties of (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
(8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 473.55 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-6-[3-(3-fluoro-5-methoxyphenyl)-5-(1-methylindazol-5-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 118057961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).