(1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione

C30H45FN4O4 — CID 25182057

About (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione

(1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione (PubChem CID 25182057) has the molecular formula C30H45FN4O4 and a molecular weight of 544.71 g/mol. Its IUPAC name is (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione.

Molecular Properties

• Compound Name: (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
• PubChem CID: 25182057
• Molecular Formula: C30H45FN4O4
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.34
• IUPAC Name: (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione
• SMILES: C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCC[C@@H]2CCCC[C@@H]2O1
• InChI: InChI=1S/C30H45FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h10-11,14-15,19-20,22-23,25-27,33H,4-9,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,22+,25-,26+,27+/m1/s1
• InChIKey: PECVVQCCNSYFBJ-RDBVEZKPSA-N
• XLogP: 2.94
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?

The IUPAC name of (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione (CID 25182057) is (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione.

What is the SMILES notation for (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?

The canonical SMILES for (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione is C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCC[C@@H]2CCCC[C@@H]2O1.

What is the InChIKey of (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?

The InChIKey is PECVVQCCNSYFBJ-RDBVEZKPSA-N. The full InChI is InChI=1S/C30H45FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h10-11,14-15,19-20,22-23,25-27,33H,4-9,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,22+,25-,26+,27+/m1/s1.

What are the key properties of (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione?

(1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione has a molecular weight of 544.71 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,9R,12R,18S)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosane-7,10,13-trione is sourced from PubChem (CID 25182057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).