7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine

C29H30F2N4O3 — CID 59144244

IUPAC7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1N1CCOCC1
InChIInChI=1S/C29H30F2N4O3/c1-19-15-21(5-6-27(19)35-9-13-37-14-10-35)32-29-33-26-4-2-3-22(28(26)38-29)20-16-24(30)23(25(31)17-20)18-34-7-11-36-12-8-34/h2-6,15-17H,7-14,18H2,1H3,(H,32,33)
InChIKeyLFIPYLTZWVXODV-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.49
Rot. Bonds6

About 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine (PubChem CID 59144244) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
PubChem CID59144244
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1N1CCOCC1
InChIInChI=1S/C29H30F2N4O3/c1-19-15-21(5-6-27(19)35-9-13-37-14-10-35)32-29-33-26-4-2-3-22(28(26)38-29)20-16-24(30)23(25(31)17-20)18-34-7-11-36-12-8-34/h2-6,15-17H,7-14,18H2,1H3,(H,32,33)
InChIKeyLFIPYLTZWVXODV-UHFFFAOYSA-N
XLogP5.49
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.49
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

4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
CID 59144249
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
tert-butyl 4-[[4-[2-[4-(diethylcarbamoyl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]piperazine-1-carboxylate
CID 67456892
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59144311
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
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-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 24801484
N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
CID 67457233
7-(3-aminophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-amine
CID 24801647
N,N-dimethyl-4-[[7-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 46880739

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine (CID 59144244) is 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine is Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1N1CCOCC1.
What is the InChIKey of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is LFIPYLTZWVXODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-19-15-21(5-6-27(19)35-9-13-37-14-10-35)32-29-33-26-4-2-3-22(28(26)38-29)20-16-24(30)23(25(31)17-20)18-34-7-11-36-12-8-34/h2-6,15-17H,7-14,18H2,1H3,(H,32,33).
What are the key properties of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine?
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 520.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).