3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide

C27H29FN4O4 — CID 54622213

About 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide

3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (PubChem CID 54622213) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• PubChem CID: 54622213
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3cccnc3)cc2C1=O
• InChI: InChI=1S/C27H29FN4O4/c1-17-14-32(18(2)16-33)27(35)23-11-21(20-7-5-9-29-12-20)13-30-25(23)36-24(17)15-31(3)26(34)19-6-4-8-22(28)10-19/h4-13,17-18,24,33H,14-16H2,1-3H3/t17-,18+,24-/m0/s1
• InChIKey: QEFIWTATKKSUON-RHGYRFJNSA-N
• XLogP: 3.28
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The IUPAC name of 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide (CID 54622213) is 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2ncc(-c3cccnc3)cc2C1=O.

What is the InChIKey of 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

The InChIKey is QEFIWTATKKSUON-RHGYRFJNSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-17-14-32(18(2)16-33)27(35)23-11-21(20-7-5-9-29-12-20)13-30-25(23)36-24(17)15-31(3)26(34)19-6-4-8-22(28)10-19/h4-13,17-18,24,33H,14-16H2,1-3H3/t17-,18+,24-/m0/s1.

What are the key properties of 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide?

3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 492.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 54622213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).