8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

C25H28FN3O4 — CID 52913592

IUPAC8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C25H28FN3O4/c1-15-9-18(26)13-19(10-15)27-16(2)20-11-17(25(31)28(3)4)12-21-22(30)14-23(33-24(20)21)29-5-7-32-8-6-29/h9-14,16,27H,5-8H2,1-4H3
InChIKeyXJSKZRBOYRXUSG-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.95
Rot. Bonds5

About 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide

8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (PubChem CID 52913592) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.

Molecular Properties

Compound Name8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
PubChem CID52913592
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
SMILESCc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C25H28FN3O4/c1-15-9-18(26)13-19(10-15)27-16(2)20-11-17(25(31)28(3)4)12-21-22(30)14-23(33-24(20)21)29-5-7-32-8-6-29/h9-14,16,27H,5-8H2,1-4H3
InChIKeyXJSKZRBOYRXUSG-UHFFFAOYSA-N
XLogP3.95
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The IUPAC name of 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide (CID 52913592) is 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide.
What is the SMILES notation for 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The canonical SMILES for 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1.
What is the InChIKey of 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
The InChIKey is XJSKZRBOYRXUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-15-9-18(26)13-19(10-15)27-16(2)20-11-17(25(31)28(3)4)12-21-22(30)14-23(33-24(20)21)29-5-7-32-8-6-29/h9-14,16,27H,5-8H2,1-4H3.
What are the key properties of 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide?
8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-fluoro-5-methylanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide is sourced from PubChem (CID 52913592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).