1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

C32H53FN4O7 — CID 155997482

About 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (PubChem CID 155997482) has the molecular formula C32H53FN4O7 and a molecular weight of 624.80 g/mol. Its IUPAC name is 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
• PubChem CID: 155997482
• Molecular Formula: C32H53FN4O7
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.39
• IUPAC Name: 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
• SMILES: COCCN1CCN(CC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@H]2CC(C)C)CC1
• InChI: InChI=1S/C32H53FN4O7/c1-24(2)19-25-20-36(32(41)26-9-5-6-10-27(26)33)21-29(43-4)31(40)28(38)23-44-17-8-7-11-37(25)30(39)22-35-14-12-34(13-15-35)16-18-42-3/h5-6,9-10,24-25,28-29,31,38,40H,7-8,11-23H2,1-4H3/t25-,28-,29-,31-/m1/s1
• InChIKey: LJXIVNFODCCZGV-GSWOMDGUSA-N
• XLogP: 1.32
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (CID 155997482) is 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is COCCN1CCN(CC(=O)N2CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@H]2CC(C)C)CC1.

What is the InChIKey of 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?

The InChIKey is LJXIVNFODCCZGV-GSWOMDGUSA-N. The full InChI is InChI=1S/C32H53FN4O7/c1-24(2)19-25-20-36(32(41)26-9-5-6-10-27(26)33)21-29(43-4)31(40)28(38)23-44-17-8-7-11-37(25)30(39)22-35-14-12-34(13-15-35)16-18-42-3/h5-6,9-10,24-25,28-29,31,38,40H,7-8,11-23H2,1-4H3/t25-,28-,29-,31-/m1/s1.

What are the key properties of 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?

1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 624.80 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155997482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).