[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone

C27H29F5N2O2 — CID 122676748

IUPAC[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)N3CCOCC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H29F5N2O2/c1-25(29,27(30,31)32)20-5-8-22-19(16-20)4-9-23-26(22,17-18-2-6-21(28)7-3-18)10-11-34(23)24(35)33-12-14-36-15-13-33/h2-3,5-8,16,23H,4,9-15,17H2,1H3/t23-,25?,26-/m1/s1
InChIKeyBTNMASLKAQKPQI-UVAYFRITSA-N
MW508.53 g/mol
LogP5.53
Rot. Bonds3

About [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone (PubChem CID 122676748) has the molecular formula C27H29F5N2O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
PubChem CID122676748
Molecular FormulaC27H29F5N2O2
Molecular Weight508.53 g/mol
Exact Mass508.21
IUPAC Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)N3CCOCC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H29F5N2O2/c1-25(29,27(30,31)32)20-5-8-22-19(16-20)4-9-23-26(22,17-18-2-6-21(28)7-3-18)10-11-34(23)24(35)33-12-14-36-15-13-33/h2-3,5-8,16,23H,4,9-15,17H2,1H3/t23-,25?,26-/m1/s1
InChIKeyBTNMASLKAQKPQI-UVAYFRITSA-N
XLogP5.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone (CID 122676748) is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)N3CCOCC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is BTNMASLKAQKPQI-UVAYFRITSA-N. The full InChI is InChI=1S/C27H29F5N2O2/c1-25(29,27(30,31)32)20-5-8-22-19(16-20)4-9-23-26(22,17-18-2-6-21(28)7-3-18)10-11-34(23)24(35)33-12-14-36-15-13-33/h2-3,5-8,16,23H,4,9-15,17H2,1H3/t23-,25?,26-/m1/s1.
What are the key properties of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone?
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 508.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 122676748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).