1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone

C34H49F2N3O7 — CID 155997477

IUPAC1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone
SMILESCO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)CCOc2ccccc2F)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C34H49F2N3O7/c1-24(2)19-25-20-38(34(43)26-11-5-6-12-27(26)35)21-31(44-4)33(42)29(40)23-45-17-10-9-15-39(25)32(41)22-37(3)16-18-46-30-14-8-7-13-28(30)36/h5-8,11-14,24-25,29,31,33,40,42H,9-10,15-23H2,1-4H3/t25-,29-,31-,33-/m1/s1
InChIKeyGKLRESHQQPYSON-PTFPRBKPSA-N
MW649.78 g/mol
LogP3.21
Rot. Bonds10

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-[2-(2-fluorophenoxy)ethyl-methylamino]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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone (PubChem CID 155997477) has the molecular formula C34H49F2N3O7 and a molecular weight of 649.78 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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone
PubChem CID155997477
Molecular FormulaC34H49F2N3O7
Molecular Weight649.78 g/mol
Exact Mass649.35
IUPAC Name1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone
SMILESCO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)CCOc2ccccc2F)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C34H49F2N3O7/c1-24(2)19-25-20-38(34(43)26-11-5-6-12-27(26)35)21-31(44-4)33(42)29(40)23-45-17-10-9-15-39(25)32(41)22-37(3)16-18-46-30-14-8-7-13-28(30)36/h5-8,11-14,24-25,29,31,33,40,42H,9-10,15-23H2,1-4H3/t25-,29-,31-,33-/m1/s1
InChIKeyGKLRESHQQPYSON-PTFPRBKPSA-N
XLogP3.21
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.78
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone with MolForge

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Related Compounds

1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997472
[(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
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
[(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
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
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone
CID 155997424
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
CID 155997457
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 171147223
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155998244
(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
CID 155997160
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997
(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid
CID 155997145

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-[2-(2-fluorophenoxy)ethyl-methylamino]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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone (CID 155997477) 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-[2-(2-fluorophenoxy)ethyl-methylamino]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-[2-(2-fluorophenoxy)ethyl-methylamino]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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone is CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN(C)CCOc2ccccc2F)CCCCOC[C@@H](O)[C@H]1O.
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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone?
The InChIKey is GKLRESHQQPYSON-PTFPRBKPSA-N. The full InChI is InChI=1S/C34H49F2N3O7/c1-24(2)19-25-20-38(34(43)26-11-5-6-12-27(26)35)21-31(44-4)33(42)29(40)23-45-17-10-9-15-39(25)32(41)22-37(3)16-18-46-30-14-8-7-13-28(30)36/h5-8,11-14,24-25,29,31,33,40,42H,9-10,15-23H2,1-4H3/t25-,29-,31-,33-/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-[2-(2-fluorophenoxy)ethyl-methylamino]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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone has a molecular weight of 649.78 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone is sourced from PubChem (CID 155997477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).