(14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C30H36FN3O4 — CID 122165546

About (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 122165546) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

• Compound Name: (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• PubChem CID: 122165546
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• SMILES: O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C30H36FN3O4/c31-26-9-7-22(8-10-26)17-32-18-25-4-1-2-6-28(25)38-15-3-5-24-19-33(30(37)21-32)13-11-23(24)16-29(36)34-14-12-27(35)20-34/h1-10,23-24,27,35H,11-21H2/b5-3-/t23-,24-,27+/m0/s1
• InChIKey: QTWIPACFFYKREC-LMBMUJHMSA-N
• XLogP: 3.22
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 122165546) is (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O)N1CC[C@@H](O)C1.

What is the InChIKey of (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is QTWIPACFFYKREC-LMBMUJHMSA-N. The full InChI is InChI=1S/C30H36FN3O4/c31-26-9-7-22(8-10-26)17-32-18-25-4-1-2-6-28(25)38-15-3-5-24-19-33(30(37)21-32)13-11-23(24)16-29(36)34-14-12-27(35)20-34/h1-10,23-24,27,35H,11-21H2/b5-3-/t23-,24-,27+/m0/s1.

What are the key properties of (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 521.63 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 122165546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).