2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H28FN3O3 — CID 78383737

IUPAC2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(F)CCC3O2)C1c1ccncc1
InChIInChI=1S/C22H28FN3O3/c1-3-25(4-2)11-12-26-19(14-7-9-24-10-8-14)18-20(27)16-13-15(23)5-6-17(16)29-21(18)22(26)28/h7-10,15-17,19H,3-6,11-13H2,1-2H3
InChIKeyHFYKGCZBXHXJJS-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.67
Rot. Bonds6

About 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78383737) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78383737
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(F)CCC3O2)C1c1ccncc1
InChIInChI=1S/C22H28FN3O3/c1-3-25(4-2)11-12-26-19(14-7-9-24-10-8-14)18-20(27)16-13-15(23)5-6-17(16)29-21(18)22(26)28/h7-10,15-17,19H,3-6,11-13H2,1-2H3
InChIKeyHFYKGCZBXHXJJS-UHFFFAOYSA-N
XLogP2.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711240
2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74774038
2-[2-(diethylamino)ethyl]-1-(4-methoxyphenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74724282
1-(4-chlorophenyl)-7-fluoro-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255140
7-fluoro-1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247500
2-[2-(diethylamino)ethyl]-1-(2-fluorophenyl)-6-methoxy-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263759
7-fluoro-2-(furan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78330891
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78224278
7-fluoro-1-(4-fluorophenyl)-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255171
7-fluoro-2-(2-methoxyethyl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261575
7-fluoro-2-(furan-2-ylmethyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78379593
1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78383737) is 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCN1C(=O)C2=C(C(=O)C3CC(F)CCC3O2)C1c1ccncc1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HFYKGCZBXHXJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-3-25(4-2)11-12-26-19(14-7-9-24-10-8-14)18-20(27)16-13-15(23)5-6-17(16)29-21(18)22(26)28/h7-10,15-17,19H,3-6,11-13H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 401.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78383737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).