[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

C32H36FN5O3 — CID 67457768

IUPAC[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
SMILESCCN1CCN(Cc2ccc(Nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c4ocnc34)cc2C)CC1
InChIInChI=1S/C32H36FN5O3/c1-3-36-10-12-37(13-11-36)20-24-4-6-25(18-22(24)2)35-29-9-8-26(31-30(29)34-21-41-31)23-5-7-27(28(33)19-23)32(39)38-14-16-40-17-15-38/h4-9,18-19,21,35H,3,10-17,20H2,1-2H3
InChIKeyCUAXZGGGTHHFRE-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.30
Rot. Bonds7

About [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone

[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 67457768) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
PubChem CID67457768
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Name[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
SMILESCCN1CCN(Cc2ccc(Nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c4ocnc34)cc2C)CC1
InChIInChI=1S/C32H36FN5O3/c1-3-36-10-12-37(13-11-36)20-24-4-6-25(18-22(24)2)35-29-9-8-26(31-30(29)34-21-41-31)23-5-7-27(28(33)19-23)32(39)38-14-16-40-17-15-38/h4-9,18-19,21,35H,3,10-17,20H2,1-2H3
InChIKeyCUAXZGGGTHHFRE-UHFFFAOYSA-N
XLogP5.30
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59144311
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
CID 59144249
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109851
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
4-[5-chloro-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]-N-hydroxybenzamide
CID 178034871
[4-(4-fluoro-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063945
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
N-cyano-4-[2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzamide
CID 178034834
3-methyl-N-(4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 157492657

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (CID 67457768) is [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is CCN1CCN(Cc2ccc(Nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c4ocnc34)cc2C)CC1.
What is the InChIKey of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The InChIKey is CUAXZGGGTHHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-3-36-10-12-37(13-11-36)20-24-4-6-25(18-22(24)2)35-29-9-8-26(31-30(29)34-21-41-31)23-5-7-27(28(33)19-23)32(39)38-14-16-40-17-15-38/h4-9,18-19,21,35H,3,10-17,20H2,1-2H3.
What are the key properties of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 557.67 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).