methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C29H32ClF2N3O5 — CID 142151706

About methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 142151706) has the molecular formula C29H32ClF2N3O5 and a molecular weight of 576.04 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 142151706
• Molecular Formula: C29H32ClF2N3O5
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.20
• IUPAC Name: methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC3=CNc4cccc(F)c4O3)c(Cl)c2)CC1
• InChI: InChI=1S/C29H32ClF2N3O5/c1-38-29(37)18-6-8-21(9-7-18)39-16-20-13-19(31)15-35(20)27(36)12-17-5-10-24(22(30)11-17)34-26-14-33-25-4-2-3-23(32)28(25)40-26/h2-5,10-11,14,18-21,33-34H,6-9,12-13,15-16H2,1H3/t18?,19-,20-,21?/m0/s1
• InChIKey: FBLDMDHPDPGYGT-OMYXNUHHSA-N
• XLogP: 5.42
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 142151706) is methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC3=CNc4cccc(F)c4O3)c(Cl)c2)CC1.

What is the InChIKey of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

The InChIKey is FBLDMDHPDPGYGT-OMYXNUHHSA-N. The full InChI is InChI=1S/C29H32ClF2N3O5/c1-38-29(37)18-6-8-21(9-7-18)39-16-20-13-19(31)15-35(20)27(36)12-17-5-10-24(22(30)11-17)34-26-14-33-25-4-2-3-23(32)28(25)40-26/h2-5,10-11,14,18-21,33-34H,6-9,12-13,15-16H2,1H3/t18?,19-,20-,21?/m0/s1.

What are the key properties of methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 576.04 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(8-fluoro-4H-1,4-benzoxazin-2-yl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 142151706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).