(6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H43FN4O4 — CID 11157166

About (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11157166) has the molecular formula C31H43FN4O4 and a molecular weight of 554.71 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 11157166
• Molecular Formula: C31H43FN4O4
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.33
• IUPAC Name: (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc2C(C)CCNC1=O
• InChI: InChI=1S/C31H43FN4O4/c1-5-9-25-29(37)34-15-14-21(4)24-12-6-7-13-27(24)40-17-16-33-26(19-22-10-8-11-23(32)18-22)30(38)36-28(20(2)3)31(39)35-25/h6-8,10-13,18,20-21,25-26,28,33H,5,9,14-17,19H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t21?,25-,26+,28+/m0/s1
• InChIKey: NVDAGJWDBWKPKQ-HNSBAPBYSA-N
• XLogP: 3.45
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11157166) is (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-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 (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(F)c2)NCCOc2ccccc2C(C)CCNC1=O.

What is the InChIKey of (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is NVDAGJWDBWKPKQ-HNSBAPBYSA-N. The full InChI is InChI=1S/C31H43FN4O4/c1-5-9-25-29(37)34-15-14-21(4)24-12-6-7-13-27(24)40-17-16-33-26(19-22-10-8-11-23(32)18-22)30(38)36-28(20(2)3)31(39)35-25/h6-8,10-13,18,20-21,25-26,28,33H,5,9,14-17,19H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t21?,25-,26+,28+/m0/s1.

What are the key properties of (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-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 554.71 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(3-fluorophenyl)methyl]-17-methyl-9-propan-2-yl-12-propyl-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 11157166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).