(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H39FN4O5 — CID 54671071

About (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 54671071) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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: (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 54671071
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-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)NCCCc2c(O)cccc2O1
• InChI: InChI=1S/C30H39FN4O5/c1-18-17-33-27(21-11-12-21)30(39)35(3)19(2)28(37)34-24(16-20-9-13-22(31)14-10-20)29(38)32-15-5-6-23-25(36)7-4-8-26(23)40-18/h4,7-10,13-14,18-19,21,24,27,33,36H,5-6,11-12,15-17H2,1-3H3,(H,32,38)(H,34,37)/t18-,19-,24-,27+/m1/s1
• InChIKey: LDLZHOUYCUPXFM-HODYICPISA-N
• XLogP: 2.30
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 54671071) is (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-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)NCCCc2c(O)cccc2O1.

What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is LDLZHOUYCUPXFM-HODYICPISA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-18-17-33-27(21-11-12-21)30(39)35(3)19(2)28(37)34-24(16-20-9-13-22(31)14-10-20)29(38)32-15-5-6-23-25(36)7-4-8-26(23)40-18/h4,7-10,13-14,18-19,21,24,27,33,36H,5-6,11-12,15-17H2,1-3H3,(H,32,38)(H,34,37)/t18-,19-,24-,27+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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 554.66 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-19-hydroxy-3,8,9-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 54671071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).