(E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene

C30H38FNO4 — CID 142191343

About (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene

(E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene (PubChem CID 142191343) has the molecular formula C30H38FNO4 and a molecular weight of 495.64 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene
• PubChem CID: 142191343
• Molecular Formula: C30H38FNO4
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.28
• IUPAC Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene
• SMILES: C=C1CCCCc2c1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c1ccc(F)cc1.C=CC
• InChI: InChI=1S/C27H32FNO4.C3H6/c1-16(2)26-23(13-12-20(30)14-21(31)15-24(32)33)25(18-8-10-19(28)11-9-18)22-7-5-4-6-17(3)27(22)29-26;1-3-2/h8-13,16,20-21,30-31H,3-7,14-15H2,1-2H3,(H,32,33);3H,1H2,2H3/b13-12+;/t20-,21-;/m1./s1
• InChIKey: AEMPEQFNZXMZSC-VRHXWEEISA-N
• XLogP: 6.54
• TPSA: 90.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene?

The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene (CID 142191343) is (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene.

What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene?

The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene is C=C1CCCCc2c1nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c1ccc(F)cc1.C=CC.

What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene?

The InChIKey is AEMPEQFNZXMZSC-VRHXWEEISA-N. The full InChI is InChI=1S/C27H32FNO4.C3H6/c1-16(2)26-23(13-12-20(30)14-21(31)15-24(32)33)25(18-8-10-19(28)11-9-18)22-7-5-4-6-17(3)27(22)29-26;1-3-2/h8-13,16,20-21,30-31H,3-7,14-15H2,1-2H3,(H,32,33);3H,1H2,2H3/b13-12+;/t20-,21-;/m1./s1.

What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene?

(E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene has a molecular weight of 495.64 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-9-methylidene-2-propan-2-yl-5,6,7,8-tetrahydrocyclohepta[b]pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid;prop-1-ene is sourced from PubChem (CID 142191343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).