(6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C31H43FN4O5 — CID 52935065

About (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 52935065) has the molecular formula C31H43FN4O5 and a molecular weight of 570.71 g/mol. Its IUPAC name is (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 52935065
• Molecular Formula: C31H43FN4O5
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.32
• IUPAC Name: (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CCC(C)[C@@H]1NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)O)N(C)C1=O
• InChI: InChI=1S/C31H43FN4O5/c1-5-20(2)27-31(40)36(4)28(21(3)37)30(39)35-25(18-22-10-7-6-8-11-22)29(38)34-15-9-12-23-13-14-24(32)19-26(23)41-17-16-33-27/h6-8,10-11,13-14,19-21,25,27-28,33,37H,5,9,12,15-18H2,1-4H3,(H,34,38)(H,35,39)/t20?,21?,25-,27+,28+/m1/s1
• InChIKey: IGDOKDRXRAAJLH-JBSIYRIQSA-N
• XLogP: 2.21
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 52935065) is (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CCC(C)[C@@H]1NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)O)N(C)C1=O.

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

The InChIKey is IGDOKDRXRAAJLH-JBSIYRIQSA-N. The full InChI is InChI=1S/C31H43FN4O5/c1-5-20(2)27-31(40)36(4)28(21(3)37)30(39)35-25(18-22-10-7-6-8-11-22)29(38)34-15-9-12-23-13-14-24(32)19-26(23)41-17-16-33-27/h6-8,10-11,13-14,19-21,25,27-28,33,37H,5,9,12,15-18H2,1-4H3,(H,34,38)(H,35,39)/t20?,21?,25-,27+,28+/m1/s1.

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

(6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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 570.71 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-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 52935065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).