2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H29FN2O3 — CID 73263693

IUPAC2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC2OC3=C(C(=O)C2CC1C)C(c1cccc(F)c1)N(CCN(C)C)C3=O
InChIInChI=1S/C23H29FN2O3/c1-13-10-17-18(11-14(13)2)29-22-19(21(17)27)20(15-6-5-7-16(24)12-15)26(23(22)28)9-8-25(3)4/h5-7,12-14,17-18,20H,8-11H2,1-4H3
InChIKeyXUVJFEJFIRFKEF-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73263693) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73263693
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CC2OC3=C(C(=O)C2CC1C)C(c1cccc(F)c1)N(CCN(C)C)C3=O
InChIInChI=1S/C23H29FN2O3/c1-13-10-17-18(11-14(13)2)29-22-19(21(17)27)20(15-6-5-7-16(24)12-15)26(23(22)28)9-8-25(3)4/h5-7,12-14,17-18,20H,8-11H2,1-4H3
InChIKeyXUVJFEJFIRFKEF-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-[2-(dimethylamino)ethyl]-6,7-dimethyl-1-(3-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759370
1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759366
2-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260611
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-[3-(dimethylamino)propyl]-1-(2-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260490
7-bromo-1-(3-fluorophenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78203138
7-chloro-2-[3-(dimethylamino)propyl]-6-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263685
7-chloro-2-(2-hydroxyethyl)-1-(3-hydroxyphenyl)-6-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248913
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-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78244372
2-(furan-2-ylmethyl)-1-(3-hydroxyphenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255036
1-(3-butoxyphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261163

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73263693) is 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC1CC2OC3=C(C(=O)C2CC1C)C(c1cccc(F)c1)N(CCN(C)C)C3=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XUVJFEJFIRFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-13-10-17-18(11-14(13)2)29-22-19(21(17)27)20(15-6-5-7-16(24)12-15)26(23(22)28)9-8-25(3)4/h5-7,12-14,17-18,20H,8-11H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 400.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-1-(3-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73263693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).