(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C30H40FN5O4 — CID 59778842

About (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 59778842) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 59778842
• Molecular Formula: C30H40FN5O4
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.31
• IUPAC Name: (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: C[C@@H]1CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2cccnc2C1
• InChI: InChI=1S/C30H40FN5O4/c1-18-14-24-26(6-5-13-32-24)40-19(2)17-33-27(22-9-10-22)30(39)36(4)20(3)28(37)35-25(29(38)34-16-18)15-21-7-11-23(31)12-8-21/h5-8,11-13,18-20,22,25,27,33H,9-10,14-17H2,1-4H3,(H,34,38)(H,35,37)/t18-,19+,20+,25+,27-/m0/s1
• InChIKey: NPRZXXQZESUDQC-UXNVPJIUSA-N
• XLogP: 2.24
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 59778842) is (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is C[C@@H]1CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2cccnc2C1.

What is the InChIKey of (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is NPRZXXQZESUDQC-UXNVPJIUSA-N. The full InChI is InChI=1S/C30H40FN5O4/c1-18-14-24-26(6-5-13-32-24)40-19(2)17-33-27(22-9-10-22)30(39)36(4)20(3)28(37)35-25(29(38)34-16-18)15-21-7-11-23(31)12-8-21/h5-8,11-13,18-20,22,25,27,33H,9-10,14-17H2,1-4H3,(H,34,38)(H,35,37)/t18-,19+,20+,25+,27-/m0/s1.

What are the key properties of (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 553.68 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 59778842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).