[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone

C21H27F2N3O3 — CID 138381441

IUPAC[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
SMILESCN1CCC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C21H27F2N3O3/c1-24-7-2-5-21(20(28)25-9-11-29-12-10-25)6-8-26(14-18(21)24)19(27)15-3-4-16(22)17(23)13-15/h3-4,13,18H,2,5-12,14H2,1H3/t18-,21+/m0/s1
InChIKeyMYBUDTXKSQORMD-GHTZIAJQSA-N
MW407.46 g/mol
LogP1.75
Rot. Bonds2

About [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone

[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone (PubChem CID 138381441) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
PubChem CID138381441
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
SMILESCN1CCC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C21H27F2N3O3/c1-24-7-2-5-21(20(28)25-9-11-29-12-10-25)6-8-26(14-18(21)24)19(27)15-3-4-16(22)17(23)13-15/h3-4,13,18H,2,5-12,14H2,1H3/t18-,21+/m0/s1
InChIKeyMYBUDTXKSQORMD-GHTZIAJQSA-N
XLogP1.75
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone (CID 138381441) is [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone is CN1CCC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccc(F)c(F)c3)C[C@H]12.
What is the InChIKey of [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is MYBUDTXKSQORMD-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-24-7-2-5-21(20(28)25-9-11-29-12-10-25)6-8-26(14-18(21)24)19(27)15-3-4-16(22)17(23)13-15/h3-4,13,18H,2,5-12,14H2,1H3/t18-,21+/m0/s1.
What are the key properties of [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone?
[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 407.46 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 138381441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).