[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate

C23H31FN2O4 — CID 139899481

IUPAC[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate
SMILESCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)N1CCC(F)CC1
InChIInChI=1S/C23H31FN2O4/c1-13-17-12-23(3)14(2)20(30-22(28)26-8-6-16(24)7-9-26)19(29-5)11-15(23)10-18(17)25(4)21(13)27/h10-11,14,16,19-20H,6-9,12H2,1-5H3/t14-,19+,20+,23+/m0/s1
InChIKeyBQNXBSOXOWFRPK-AAAGJGKRSA-N
MW418.51 g/mol
LogP3.60
Rot. Bonds2

About [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate

[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate (PubChem CID 139899481) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate
PubChem CID139899481
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate
SMILESCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)N1CCC(F)CC1
InChIInChI=1S/C23H31FN2O4/c1-13-17-12-23(3)14(2)20(30-22(28)26-8-6-16(24)7-9-26)19(29-5)11-15(23)10-18(17)25(4)21(13)27/h10-11,14,16,19-20H,6-9,12H2,1-5H3/t14-,19+,20+,23+/m0/s1
InChIKeyBQNXBSOXOWFRPK-AAAGJGKRSA-N
XLogP3.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate?
The IUPAC name of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate (CID 139899481) is [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate?
The canonical SMILES for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate is CO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1OC(=O)N1CCC(F)CC1.
What is the InChIKey of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate?
The InChIKey is BQNXBSOXOWFRPK-AAAGJGKRSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-13-17-12-23(3)14(2)20(30-22(28)26-8-6-16(24)7-9-26)19(29-5)11-15(23)10-18(17)25(4)21(13)27/h10-11,14,16,19-20H,6-9,12H2,1-5H3/t14-,19+,20+,23+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate?
[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 139899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).