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

C22H30FN3O3 — CID 138810750

IUPAC[(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)N1CCC[C@@]2(C(=O)N3CCCC3)CCN(C)C[C@H]12
InChIInChI=1S/C22H30FN3O3/c1-24-13-9-22(21(28)25-10-3-4-11-25)8-5-12-26(19(22)15-24)20(27)17-14-16(23)6-7-18(17)29-2/h6-7,14,19H,3-5,8-13,15H2,1-2H3/t19-,22+/m0/s1
InChIKeyRBJOZFUSFCZMDI-SIKLNZKXSA-N
MW403.50 g/mol
LogP2.38
Rot. Bonds3

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

[(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 138810750) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID138810750
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name[(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)N1CCC[C@@]2(C(=O)N3CCCC3)CCN(C)C[C@H]12
InChIInChI=1S/C22H30FN3O3/c1-24-13-9-22(21(28)25-10-3-4-11-25)8-5-12-26(19(22)15-24)20(27)17-14-16(23)6-7-18(17)29-2/h6-7,14,19H,3-5,8-13,15H2,1-2H3/t19-,22+/m0/s1
InChIKeyRBJOZFUSFCZMDI-SIKLNZKXSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 138810750) is [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)N1CCC[C@@]2(C(=O)N3CCCC3)CCN(C)C[C@H]12.
What is the InChIKey of [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is RBJOZFUSFCZMDI-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-24-13-9-22(21(28)25-10-3-4-11-25)8-5-12-26(19(22)15-24)20(27)17-14-16(23)6-7-18(17)29-2/h6-7,14,19H,3-5,8-13,15H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 403.50 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-7-methyl-4a-(pyrrolidine-1-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 138810750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).