(2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one

C31H29FN2O — CID 123306815

About (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one

(2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one (PubChem CID 123306815) has the molecular formula C31H29FN2O and a molecular weight of 464.58 g/mol. Its IUPAC name is (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one.

Molecular Properties

• Compound Name: (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
• PubChem CID: 123306815
• Molecular Formula: C31H29FN2O
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.23
• IUPAC Name: (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
• SMILES: CC[C@@]12CC(=Cc3ccccc3)C(=O)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C31H29FN2O/c1-2-31-19-23(15-21-7-4-3-5-8-21)30(35)18-25(31)10-6-9-22-17-29-24(16-28(22)31)20-33-34(29)27-13-11-26(32)12-14-27/h3-5,7-8,11-17,20,25H,2,6,9-10,18-19H2,1H3/t25-,31+/m0/s1
• InChIKey: LKTUTDGBTRYGTJ-VVFBEHOQSA-N
• XLogP: 7.21
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?

The IUPAC name of (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one (CID 123306815) is (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one.

What is the SMILES notation for (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?

The canonical SMILES for (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one is CC[C@@]12CC(=Cc3ccccc3)C(=O)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?

The InChIKey is LKTUTDGBTRYGTJ-VVFBEHOQSA-N. The full InChI is InChI=1S/C31H29FN2O/c1-2-31-19-23(15-21-7-4-3-5-8-21)30(35)18-25(31)10-6-9-22-17-29-24(16-28(22)31)20-33-34(29)27-13-11-26(32)12-14-27/h3-5,7-8,11-17,20,25H,2,6,9-10,18-19H2,1H3/t25-,31+/m0/s1.

What are the key properties of (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?

(2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one has a molecular weight of 464.58 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one is sourced from PubChem (CID 123306815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).