4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide

C31H35F2N5O3 — CID 46880785

IUPAC4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIInChI=1S/C31H35F2N5O3/c1-20-16-22(8-9-23(20)30(39)34-10-5-11-37(2)3)35-31-36-28-7-4-6-24(29(28)41-31)21-17-26(32)25(27(33)18-21)19-38-12-14-40-15-13-38/h4,6-9,16-18H,5,10-15,19H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyCCYLXRZCCYTEPD-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.34
Rot. Bonds10

About 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide

4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide (PubChem CID 46880785) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide
PubChem CID46880785
Molecular FormulaC31H35F2N5O3
Molecular Weight563.65 g/mol
Exact Mass563.27
IUPAC Name4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIInChI=1S/C31H35F2N5O3/c1-20-16-22(8-9-23(20)30(39)34-10-5-11-37(2)3)35-31-36-28-7-4-6-24(29(28)41-31)21-17-26(32)25(27(33)18-21)19-38-12-14-40-15-13-38/h4,6-9,16-18H,5,10-15,19H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyCCYLXRZCCYTEPD-UHFFFAOYSA-N
XLogP5.34
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide?
The IUPAC name of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide (CID 46880785) is 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide.
What is the SMILES notation for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide?
The canonical SMILES for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide is Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C.
What is the InChIKey of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide?
The InChIKey is CCYLXRZCCYTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-20-16-22(8-9-23(20)30(39)34-10-5-11-37(2)3)35-31-36-28-7-4-6-24(29(28)41-31)21-17-26(32)25(27(33)18-21)19-38-12-14-40-15-13-38/h4,6-9,16-18H,5,10-15,19H2,1-3H3,(H,34,39)(H,35,36).
What are the key properties of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide?
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide has a molecular weight of 563.65 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N-[3-(dimethylamino)propyl]-2-methylbenzamide is sourced from PubChem (CID 46880785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).