(6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C30H39FN4O5 — CID 24969339

About (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 24969339) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 24969339
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)CCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C
• InChI: InChI=1S/C30H39FN4O5/c1-18-4-7-21-10-11-23(31)17-26(21)40-15-14-32-27(22-8-9-22)30(39)35(3)19(2)28(37)34-25(29(38)33-18)16-20-5-12-24(36)13-6-20/h5-6,10-13,17-19,22,25,27,32,36H,4,7-9,14-16H2,1-3H3,(H,33,38)(H,34,37)/t18-,19+,25+,27-/m0/s1
• InChIKey: FOFLDBILVADYST-GNIPNZNASA-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 (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 24969339) is (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)CCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C.

What is the InChIKey of (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is FOFLDBILVADYST-GNIPNZNASA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-18-4-7-21-10-11-23(31)17-26(21)40-15-14-32-27(22-8-9-22)30(39)35(3)19(2)28(37)34-25(29(38)33-18)16-20-5-12-24(36)13-6-20/h5-6,10-13,17-19,22,25,27,32,36H,4,7-9,14-16H2,1-3H3,(H,33,38)(H,34,37)/t18-,19+,25+,27-/m0/s1.

What are the key properties of (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-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 (6S,9R,12R,15S)-6-cyclopropyl-21-fluoro-12-[(4-hydroxyphenyl)methyl]-8,9,15-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 24969339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).