methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H33F2N3O5 — CID 58778570

IUPACmethyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)CC1
InChIInChI=1S/C31H33F2N3O5/c1-35-16-24(23-5-3-4-6-26(23)35)30-34-25-12-9-19(28(33)29(25)41-30)13-27(37)36-15-20(32)14-21(36)17-40-22-10-7-18(8-11-22)31(38)39-2/h3-6,9,12,16,18,20-22H,7-8,10-11,13-15,17H2,1-2H3/t18?,20-,21-,22?/m0/s1
InChIKeyKHNKNTDZLPKVEL-IITXJAJYSA-N
MW565.62 g/mol
LogP5.36
Rot. Bonds7

About methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778570) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58778570
Molecular FormulaC31H33F2N3O5
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)CC1
InChIInChI=1S/C31H33F2N3O5/c1-35-16-24(23-5-3-4-6-26(23)35)30-34-25-12-9-19(28(33)29(25)41-30)13-27(37)36-15-20(32)14-21(36)17-40-22-10-7-18(8-11-22)31(38)39-2/h3-6,9,12,16,18,20-22H,7-8,10-11,13-15,17H2,1-2H3/t18?,20-,21-,22?/m0/s1
InChIKeyKHNKNTDZLPKVEL-IITXJAJYSA-N
XLogP5.36
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778570) is methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is KHNKNTDZLPKVEL-IITXJAJYSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-35-16-24(23-5-3-4-6-26(23)35)30-34-25-12-9-19(28(33)29(25)41-30)13-27(37)36-15-20(32)14-21(36)17-40-22-10-7-18(8-11-22)31(38)39-2/h3-6,9,12,16,18,20-22H,7-8,10-11,13-15,17H2,1-2H3/t18?,20-,21-,22?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).