N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide

C21H34FN3O2 — CID 71040586

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(C(=O)NC2=CCC(N3CC(C)OC(C)C3)C=C2F)CC1C
InChIInChI=1S/C21H34FN3O2/c1-13-9-16(5-7-19(13)23-4)21(26)24-20-8-6-17(10-18(20)22)25-11-14(2)27-15(3)12-25/h8,10,13-17,19,23H,5-7,9,11-12H2,1-4H3,(H,24,26)
InChIKeyDARQFJGDOLEQLR-UHFFFAOYSA-N
MW379.52 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide

N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 71040586) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID71040586
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(C(=O)NC2=CCC(N3CC(C)OC(C)C3)C=C2F)CC1C
InChIInChI=1S/C21H34FN3O2/c1-13-9-16(5-7-19(13)23-4)21(26)24-20-8-6-17(10-18(20)22)25-11-14(2)27-15(3)12-25/h8,10,13-17,19,23H,5-7,9,11-12H2,1-4H3,(H,24,26)
InChIKeyDARQFJGDOLEQLR-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide (CID 71040586) is N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide is CNC1CCC(C(=O)NC2=CCC(N3CC(C)OC(C)C3)C=C2F)CC1C.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is DARQFJGDOLEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-13-9-16(5-7-19(13)23-4)21(26)24-20-8-6-17(10-18(20)22)25-11-14(2)27-15(3)12-25/h8,10,13-17,19,23H,5-7,9,11-12H2,1-4H3,(H,24,26).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 379.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-yl]-3-methyl-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 71040586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).