N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide

C32H33FN4O2 — CID 124539820

About N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide

N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 124539820) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 124539820
• Molecular Formula: C32H33FN4O2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
• SMILES: C/C(=N/NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2
• InChI: InChI=1S/C32H33FN4O2/c1-21(35-36-32(38)24-7-5-22(6-8-24)20-37-15-17-39-18-16-37)25-11-14-30-29(19-25)27-3-2-4-28(27)31(34-30)23-9-12-26(33)13-10-23/h2-3,5-14,19,27-28,31,34H,4,15-18,20H2,1H3,(H,36,38)/b35-21-/t27-,28+,31+/m1/s1
• InChIKey: UNOKMOSZMNCHLT-AQBPCBEWSA-N
• XLogP: 5.64
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide (CID 124539820) is N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide is C/C(=N/NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2.

What is the InChIKey of N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The InChIKey is UNOKMOSZMNCHLT-AQBPCBEWSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-21(35-36-32(38)24-7-5-22(6-8-24)20-37-15-17-39-18-16-37)25-11-14-30-29(19-25)27-3-2-4-28(27)31(34-30)23-9-12-26(33)13-10-23/h2-3,5-14,19,27-28,31,34H,4,15-18,20H2,1H3,(H,36,38)/b35-21-/t27-,28+,31+/m1/s1.

What are the key properties of N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 524.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 124539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).