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

C30H39Cl2FN2O6 — CID 155997027

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

[(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (PubChem CID 155997027) has the molecular formula C30H39Cl2FN2O6 and a molecular weight of 613.55 g/mol. Its IUPAC name is [(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-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-(2,6-dichlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• PubChem CID: 155997027
• Molecular Formula: C30H39Cl2FN2O6
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.22
• IUPAC Name: [(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-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)c2c(Cl)cccc2Cl)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H39Cl2FN2O6/c1-19(2)15-20-16-34(29(38)21-9-4-5-12-24(21)33)17-26(40-3)28(37)25(36)18-41-14-7-6-13-35(20)30(39)27-22(31)10-8-11-23(27)32/h4-5,8-12,19-20,25-26,28,36-37H,6-7,13-18H2,1-3H3/t20-,25-,26-,28-/m1/s1
• InChIKey: OTAHVBAYUHTJCS-NEUGJCOCSA-N
• XLogP: 4.68
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-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-(2,6-dichlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (CID 155997027) is [(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-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-(2,6-dichlorobenzoyl)-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-(2,6-dichlorobenzoyl)-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)c2c(Cl)cccc2Cl)CCCCOC[C@@H](O)[C@H]1O.

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

The InChIKey is OTAHVBAYUHTJCS-NEUGJCOCSA-N. The full InChI is InChI=1S/C30H39Cl2FN2O6/c1-19(2)15-20-16-34(29(38)21-9-4-5-12-24(21)33)17-26(40-3)28(37)25(36)18-41-14-7-6-13-35(20)30(39)27-22(31)10-8-11-23(27)32/h4-5,8-12,19-20,25-26,28,36-37H,6-7,13-18H2,1-3H3/t20-,25-,26-,28-/m1/s1.

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

[(7R,11R,12R,13R)-6-(2,6-dichlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone has a molecular weight of 613.55 g/mol, XLogP of 4.68, 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-(2,6-dichlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155997027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).