(4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C36H40ClFN4O7 — CID 133074832

About (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074832) has the molecular formula C36H40ClFN4O7 and a molecular weight of 695.19 g/mol. Its IUPAC name is (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133074832
• Molecular Formula: C36H40ClFN4O7
• Molecular Weight: 695.19 g/mol
• Exact Mass: 694.26
• IUPAC Name: (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C36H40ClFN4O7/c1-21(2)32-36(46)42-16-8-10-24(42)20-47-29-14-5-4-12-26(29)34(44)40-28(18-31(43)41-32)35(45)39-22(3)19-48-33-27(38)13-7-15-30(33)49-25-11-6-9-23(37)17-25/h4-7,9,11-15,17,21-22,24,28,32H,8,10,16,18-20H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/t22-,24+,28+,32-/m1/s1
• InChIKey: BNXMINUXJYGTSZ-FEMUGKMJSA-N
• XLogP: 4.87
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.19
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074832) is (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O.

What is the InChIKey of (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is BNXMINUXJYGTSZ-FEMUGKMJSA-N. The full InChI is InChI=1S/C36H40ClFN4O7/c1-21(2)32-36(46)42-16-8-10-24(42)20-47-29-14-5-4-12-26(29)34(44)40-28(18-31(43)41-32)35(45)39-22(3)19-48-33-27(38)13-7-15-30(33)49-25-11-6-9-23(37)17-25/h4-7,9,11-15,17,21-22,24,28,32H,8,10,16,18-20H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/t22-,24+,28+,32-/m1/s1.

What are the key properties of (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 695.19 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).