[(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

C30H40ClFN2O6 — CID 155997040

About [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

[(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (PubChem CID 155997040) has the molecular formula C30H40ClFN2O6 and a molecular weight of 579.11 g/mol. Its IUPAC name is [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• PubChem CID: 155997040
• Molecular Formula: C30H40ClFN2O6
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.26
• IUPAC Name: [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• SMILES: CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)c2ccccc2Cl)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H40ClFN2O6/c1-20(2)16-21-17-33(29(37)23-11-5-7-13-25(23)32)18-27(39-3)28(36)26(35)19-40-15-9-8-14-34(21)30(38)22-10-4-6-12-24(22)31/h4-7,10-13,20-21,26-28,35-36H,8-9,14-19H2,1-3H3/t21-,26-,27-,28-/m1/s1
• InChIKey: XPCJCUPHLOTBIC-WWAFRDAFSA-N
• XLogP: 4.03
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (CID 155997040) is [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.

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

The canonical SMILES for [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)c2ccccc2Cl)CCCCOC[C@@H](O)[C@H]1O.

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

The InChIKey is XPCJCUPHLOTBIC-WWAFRDAFSA-N. The full InChI is InChI=1S/C30H40ClFN2O6/c1-20(2)16-21-17-33(29(37)23-11-5-7-13-25(23)32)18-27(39-3)28(36)26(35)19-40-15-9-8-14-34(21)30(38)22-10-4-6-12-24(22)31/h4-7,10-13,20-21,26-28,35-36H,8-9,14-19H2,1-3H3/t21-,26-,27-,28-/m1/s1.

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

[(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone has a molecular weight of 579.11 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155997040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).