[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone

C31H33F2N5O3 — CID 59144249

IUPAC[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
SMILESCCN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(C(=O)N6CCOCC6)c(F)c5)c4o3)cc2C)CC1
InChIInChI=1S/C31H33F2N5O3/c1-3-36-9-11-37(12-10-36)27-8-7-22(17-20(27)2)34-31-35-26-6-4-5-23(29(26)41-31)21-18-24(32)28(25(33)19-21)30(39)38-13-15-40-16-14-38/h4-8,17-19H,3,9-16H2,1-2H3,(H,34,35)
InChIKeyGIAHBIDISHJFLI-UHFFFAOYSA-N
MW561.63 g/mol
LogP5.44
Rot. Bonds6

About [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone

[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone (PubChem CID 59144249) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
PubChem CID59144249
Molecular FormulaC31H33F2N5O3
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC Name[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
SMILESCCN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(C(=O)N6CCOCC6)c(F)c5)c4o3)cc2C)CC1
InChIInChI=1S/C31H33F2N5O3/c1-3-36-9-11-37(12-10-36)27-8-7-22(17-20(27)2)34-31-35-26-6-4-5-23(29(26)41-31)21-18-24(32)28(25(33)19-21)30(39)38-13-15-40-16-14-38/h4-8,17-19H,3,9-16H2,1-2H3,(H,34,35)
InChIKeyGIAHBIDISHJFLI-UHFFFAOYSA-N
XLogP5.44
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 59144244
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 59144219
[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-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144269
tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
CID 67456892
N,N-dimethyl-4-[[7-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 46880739
5-[[7-[3-fluoro-4-(3-morpholin-4-yloxiran-2-yl)phenyl]-1,3-benzoxazol-2-yl]amino]-2-(4-methylpiperazin-1-yl)benzonitrile
CID 143641461
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
CID 59144297
N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
CID 67457233
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 24525595

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone (CID 59144249) is [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone is CCN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(C(=O)N6CCOCC6)c(F)c5)c4o3)cc2C)CC1.
What is the InChIKey of [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone?
The InChIKey is GIAHBIDISHJFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-3-36-9-11-37(12-10-36)27-8-7-22(17-20(27)2)34-31-35-26-6-4-5-23(29(26)41-31)21-18-24(32)28(25(33)19-21)30(39)38-13-15-40-16-14-38/h4-8,17-19H,3,9-16H2,1-2H3,(H,34,35).
What are the key properties of [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone?
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 561.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).