ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane

C30H56F3N3O3 — CID 143046600

IUPACethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane
SMILESCC.CC(=O)N1CCCC2=C(C=C(C(F)(F)F)CN2C)C1.CCC.CCCC(CC)NC1CCOCC1OC
InChIInChI=1S/C13H17F3N2O.C12H25NO2.C3H8.C2H6/c1-9(19)18-5-3-4-12-10(7-18)6-11(8-17(12)2)13(14,15)16;1-4-6-10(5-2)13-11-7-8-15-9-12(11)14-3;1-3-2;1-2/h6H,3-5,7-8H2,1-2H3;10-13H,4-9H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyWIJKFYPXPFWTRA-UHFFFAOYSA-N
MW563.79 g/mol
LogP6.72
Rot. Bonds6

About ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane

ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane (PubChem CID 143046600) has the molecular formula C30H56F3N3O3 and a molecular weight of 563.79 g/mol. Its IUPAC name is ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane.

Molecular Properties

Compound Nameethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane
PubChem CID143046600
Molecular FormulaC30H56F3N3O3
Molecular Weight563.79 g/mol
Exact Mass563.43
IUPAC Nameethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane
SMILESCC.CC(=O)N1CCCC2=C(C=C(C(F)(F)F)CN2C)C1.CCC.CCCC(CC)NC1CCOCC1OC
InChIInChI=1S/C13H17F3N2O.C12H25NO2.C3H8.C2H6/c1-9(19)18-5-3-4-12-10(7-18)6-11(8-17(12)2)13(14,15)16;1-4-6-10(5-2)13-11-7-8-15-9-12(11)14-3;1-3-2;1-2/h6H,3-5,7-8H2,1-2H3;10-13H,4-9H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyWIJKFYPXPFWTRA-UHFFFAOYSA-N
XLogP6.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane?
The IUPAC name of ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane (CID 143046600) is ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane.
What is the SMILES notation for ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane?
The canonical SMILES for ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane is CC.CC(=O)N1CCCC2=C(C=C(C(F)(F)F)CN2C)C1.CCC.CCCC(CC)NC1CCOCC1OC.
What is the InChIKey of ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane?
The InChIKey is WIJKFYPXPFWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.C12H25NO2.C3H8.C2H6/c1-9(19)18-5-3-4-12-10(7-18)6-11(8-17(12)2)13(14,15)16;1-4-6-10(5-2)13-11-7-8-15-9-12(11)14-3;1-3-2;1-2/h6H,3-5,7-8H2,1-2H3;10-13H,4-9H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane?
ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane has a molecular weight of 563.79 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hexan-3-yl-3-methoxyoxan-4-amine;1-[1-methyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-2H-pyrido[3,2-c]azepin-6-yl]ethanone;propane is sourced from PubChem (CID 143046600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).