[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone

C24H23FN2O5 — CID 19886394

IUPAC[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone
SMILESCOc1cc2c(c(OC)c1OC)C(C(=O)N1CCC(c3noc4cc(F)ccc34)CC1)=C2
InChIInChI=1S/C24H23FN2O5/c1-29-19-11-14-10-17(20(14)23(31-3)22(19)30-2)24(28)27-8-6-13(7-9-27)21-16-5-4-15(25)12-18(16)32-26-21/h4-5,10-13H,6-9H2,1-3H3
InChIKeyBQBGQCXGTKXHHS-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.25
Rot. Bonds5

About [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone

[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone (PubChem CID 19886394) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone.

Molecular Properties

Compound Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone
PubChem CID19886394
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone
SMILESCOc1cc2c(c(OC)c1OC)C(C(=O)N1CCC(c3noc4cc(F)ccc34)CC1)=C2
InChIInChI=1S/C24H23FN2O5/c1-29-19-11-14-10-17(20(14)23(31-3)22(19)30-2)24(28)27-8-6-13(7-9-27)21-16-5-4-15(25)12-18(16)32-26-21/h4-5,10-13H,6-9H2,1-3H3
InChIKeyBQBGQCXGTKXHHS-UHFFFAOYSA-N
XLogP4.25
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone with MolForge

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Related Compounds

[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 127042412
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 66549068
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
CID 67070819
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)urea
CID 71574989
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39309980
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
CID 46972664
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
CID 175098735

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone?
The IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone (CID 19886394) is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone.
What is the SMILES notation for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone?
The canonical SMILES for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone is COc1cc2c(c(OC)c1OC)C(C(=O)N1CCC(c3noc4cc(F)ccc34)CC1)=C2.
What is the InChIKey of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone?
The InChIKey is BQBGQCXGTKXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-29-19-11-14-10-17(20(14)23(31-3)22(19)30-2)24(28)27-8-6-13(7-9-27)21-16-5-4-15(25)12-18(16)32-26-21/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone?
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone has a molecular weight of 438.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone is sourced from PubChem (CID 19886394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).