1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

C26H41FN2O7 — CID 155997063

About 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (PubChem CID 155997063) has the molecular formula C26H41FN2O7 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
• PubChem CID: 155997063
• Molecular Formula: C26H41FN2O7
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1C[C@H](CC(C)C)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1
• InChI: InChI=1S/C26H41FN2O7/c1-18(2)13-19-14-28(24(31)17-34-3)15-23(35-4)25(32)22(30)16-36-12-8-7-11-29(19)26(33)20-9-5-6-10-21(20)27/h5-6,9-10,18-19,22-23,25,30,32H,7-8,11-17H2,1-4H3/t19-,22+,23+,25+/m0/s1
• InChIKey: HQADNOHBMIYGMC-JWMZNBFRSA-N
• XLogP: 1.70
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (CID 155997063) is 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is COCC(=O)N1C[C@H](CC(C)C)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1.

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

The InChIKey is HQADNOHBMIYGMC-JWMZNBFRSA-N. The full InChI is InChI=1S/C26H41FN2O7/c1-18(2)13-19-14-28(24(31)17-34-3)15-23(35-4)25(32)22(30)16-36-12-8-7-11-29(19)26(33)20-9-5-6-10-21(20)27/h5-6,9-10,18-19,22-23,25,30,32H,7-8,11-17H2,1-4H3/t19-,22+,23+,25+/m0/s1.

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

1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone has a molecular weight of 512.62 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is sourced from PubChem (CID 155997063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).