[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone

C31H44FN3O4 — CID 146244664

IUPAC[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(C2NC3CCC(F)CC3(C3CCCCCCC3)O2)cc1
InChIInChI=1S/C31H44FN3O4/c1-21-20-34(29(37)30(38)15-16-30)17-18-35(21)28(36)23-11-9-22(10-12-23)27-33-26-14-13-25(32)19-31(26,39-27)24-7-5-3-2-4-6-8-24/h9-12,21,24-27,33,38H,2-8,13-20H2,1H3/t21-,25?,26?,27?,31?/m0/s1
InChIKeyNRWSJJBZIYDBPL-ZVJHDDRUSA-N
MW541.71 g/mol
LogP4.49
Rot. Bonds4

About [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone

[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 146244664) has the molecular formula C31H44FN3O4 and a molecular weight of 541.71 g/mol. Its IUPAC name is [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone
PubChem CID146244664
Molecular FormulaC31H44FN3O4
Molecular Weight541.71 g/mol
Exact Mass541.33
IUPAC Name[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(C2NC3CCC(F)CC3(C3CCCCCCC3)O2)cc1
InChIInChI=1S/C31H44FN3O4/c1-21-20-34(29(37)30(38)15-16-30)17-18-35(21)28(36)23-11-9-22(10-12-23)27-33-26-14-13-25(32)19-31(26,39-27)24-7-5-3-2-4-6-8-24/h9-12,21,24-27,33,38H,2-8,13-20H2,1H3/t21-,25?,26?,27?,31?/m0/s1
InChIKeyNRWSJJBZIYDBPL-ZVJHDDRUSA-N
XLogP4.49
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

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[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244622
[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
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[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
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(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
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[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
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1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
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[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2R)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
CID 122573991

Frequently Asked Questions

What is the IUPAC name of [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone (CID 146244664) is [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(C2NC3CCC(F)CC3(C3CCCCCCC3)O2)cc1.
What is the InChIKey of [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is NRWSJJBZIYDBPL-ZVJHDDRUSA-N. The full InChI is InChI=1S/C31H44FN3O4/c1-21-20-34(29(37)30(38)15-16-30)17-18-35(21)28(36)23-11-9-22(10-12-23)27-33-26-14-13-25(32)19-31(26,39-27)24-7-5-3-2-4-6-8-24/h9-12,21,24-27,33,38H,2-8,13-20H2,1H3/t21-,25?,26?,27?,31?/m0/s1.
What are the key properties of [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone?
[4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 541.71 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7a-cyclooctyl-6-fluoro-3,3a,4,5,6,7-hexahydro-2H-1,3-benzoxazol-2-yl)phenyl]-[(2S)-4-(1-hydroxycyclopropanecarbonyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 146244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).