(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C27H33FN4O6 — CID 133074803

About (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133074803) has the molecular formula C27H33FN4O6 and a molecular weight of 528.58 g/mol. Its IUPAC name is (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133074803
• Molecular Formula: C27H33FN4O6
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.24
• IUPAC Name: (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC1=O
• InChI: InChI=1S/C27H33FN4O6/c1-17(2)24-27(36)29-12-5-14-38-22-7-4-3-6-20(22)25(34)31-21(16-23(33)32-24)26(35)30-13-15-37-19-10-8-18(28)9-11-19/h3-4,6-11,17,21,24H,5,12-16H2,1-2H3,(H,29,36)(H,30,35)(H,31,34)(H,32,33)/t21-,24+/m0/s1
• InChIKey: DJKCBTLNYOSLIE-XUZZJYLKSA-N
• XLogP: 1.55
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133074803) is (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC1=O.

What is the InChIKey of (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is DJKCBTLNYOSLIE-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H33FN4O6/c1-17(2)24-27(36)29-12-5-14-38-22-7-4-3-6-20(22)25(34)31-21(16-23(33)32-24)26(35)30-13-15-37-19-10-8-18(28)9-11-19/h3-4,6-11,17,21,24H,5,12-16H2,1-2H3,(H,29,36)(H,30,35)(H,31,34)(H,32,33)/t21-,24+/m0/s1.

What are the key properties of (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133074803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).