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

C30H39FN4O4 — CID 89473243

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

(9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 89473243) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 89473243
• Molecular Formula: C30H39FN4O4
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.30
• IUPAC Name: (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC1CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)C(C2CC2)NCCOc2ccccc2C1
• InChI: InChI=1S/C30H39FN4O4/c1-19-16-23-6-4-5-7-26(23)39-15-14-32-27(22-10-11-22)30(38)35(3)20(2)28(36)34-25(29(37)33-18-19)17-21-8-12-24(31)13-9-21/h4-9,12-13,19-20,22,25,27,32H,10-11,14-18H2,1-3H3,(H,33,37)(H,34,36)/t19?,20-,25-,27?/m1/s1
• InChIKey: XNKJWNJIPRCJSB-ONOYFXQYSA-N
• XLogP: 2.46
• 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	538.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 89473243) is (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-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 (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC1CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C(=O)C(C2CC2)NCCOc2ccccc2C1.

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

The InChIKey is XNKJWNJIPRCJSB-ONOYFXQYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-19-16-23-6-4-5-7-26(23)39-15-14-32-27(22-10-11-22)30(38)35(3)20(2)28(36)34-25(29(37)33-18-19)17-21-8-12-24(31)13-9-21/h4-9,12-13,19-20,22,25,27,32H,10-11,14-18H2,1-3H3,(H,33,37)(H,34,36)/t19?,20-,25-,27?/m1/s1.

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

(9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-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 538.66 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-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 89473243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).