methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate

C28H34F2N4O5 — CID 51353897

About methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate

methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 51353897) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate
• PubChem CID: 51353897
• Molecular Formula: C28H34F2N4O5
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.25
• IUPAC Name: methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate
• SMILES: COC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21
• InChI: InChI=1S/C28H34F2N4O5/c1-17(2)34(22-6-5-9-31-16-22)25(35)18-7-8-24-23(12-18)33(11-10-32-27(37)38-4)26(36)28(3,39-24)19-13-20(29)15-21(30)14-19/h7-8,12-15,17,22,31H,5-6,9-11,16H2,1-4H3,(H,32,37)/t22-,28+/m1/s1
• InChIKey: PRHMMDDERGNFFW-DFHRPNOPSA-N
• XLogP: 3.56
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 51353897) is methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate is COC(=O)NCCN1C(=O)[C@](C)(c2cc(F)cc(F)c2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.

What is the InChIKey of methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate?

The InChIKey is PRHMMDDERGNFFW-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-17(2)34(22-6-5-9-31-16-22)25(35)18-7-8-24-23(12-18)33(11-10-32-27(37)38-4)26(36)28(3,39-24)19-13-20(29)15-21(30)14-19/h7-8,12-15,17,22,31H,5-6,9-11,16H2,1-4H3,(H,32,37)/t22-,28+/m1/s1.

What are the key properties of methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate?

methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 544.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 51353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).