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

C31H40FN4O4- — CID 145499059

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

(3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate (PubChem CID 145499059) has the molecular formula C31H40FN4O4- and a molecular weight of 551.68 g/mol. Its IUPAC name is (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate.

Molecular Properties

• Compound Name: (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate
• PubChem CID: 145499059
• Molecular Formula: C31H40FN4O4-
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate
• SMILES: C[C@@H]1CNC(=O)C(Cc2ccc(F)cc2)/N=C(\[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)/p-1/t19-,20+,21+,26?,28-/m0/s1
• InChIKey: PEHXHBVSBOYZLV-MKHYALFESA-M
• XLogP: 2.49
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate?

The IUPAC name of (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate (CID 145499059) is (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate.

What is the SMILES notation for (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate?

The canonical SMILES for (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate is C[C@@H]1CNC(=O)C(Cc2ccc(F)cc2)/N=C(\[O-])[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2C1.

What is the InChIKey of (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate?

The InChIKey is PEHXHBVSBOYZLV-MKHYALFESA-M. 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)/p-1/t19-,20+,21+,26?,28-/m0/s1.

What are the key properties of (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate?

(3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate has a molecular weight of 551.68 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,16S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9,16-tetramethyl-7,13-dioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),10,18,20-tetraen-10-olate is sourced from PubChem (CID 145499059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).