(3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H41FN4O4 — CID 59779019

About (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59779019) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59779019
• Molecular Formula: C31H41FN4O4
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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)Oc2ccccc2C1
• InChI: InChI=1S/C31H41FN4O4/c1-19-15-24-7-5-6-8-27(24)40-20(2)18-33-28(23-11-12-23)31(39)36(4)21(3)29(37)35-26(30(38)34-17-19)16-22-9-13-25(32)14-10-22/h5-10,13-14,19-21,23,26,28,33H,11-12,15-18H2,1-4H3,(H,34,38)(H,35,37)/t19-,20+,21+,26+,28-/m0/s1
• InChIKey: PEHXHBVSBOYZLV-HEYKHARMSA-N
• XLogP: 2.84
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59779019) is (3R,6S,9R,12R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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)Oc2ccccc2C1.

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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is PEHXHBVSBOYZLV-HEYKHARMSA-N. The full InChI is InChI=1S/C31H41FN4O4/c1-19-15-24-7-5-6-8-27(24)40-20(2)18-33-28(23-11-12-23)31(39)36(4)21(3)29(37)35-26(30(38)34-17-19)16-22-9-13-25(32)14-10-22/h5-10,13-14,19-21,23,26,28,33H,11-12,15-18H2,1-4H3,(H,34,38)(H,35,37)/t19-,20+,21+,26+,28-/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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 552.69 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 59779019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).