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

C28H44FN3O7 — CID 155997472

IUPAC1-[(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
SMILESCO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C28H44FN3O7/c1-19(2)12-20-13-31(28(37)22-8-4-5-9-23(22)29)16-25(38-3)27(36)24(34)18-39-11-7-6-10-32(20)26(35)17-30-14-21(33)15-30/h4-5,8-9,19-21,24-25,27,33-34,36H,6-7,10-18H2,1-3H3/t20-,24-,25-,27-/m1/s1
InChIKeyNLTDDHZKCFADDV-VYIUBEIPSA-N
MW553.67 g/mol
LogP0.73
Rot. Bonds6

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-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 155997472) has the molecular formula C28H44FN3O7 and a molecular weight of 553.67 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-(3-hydroxyazetidin-1-yl)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-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID155997472
Molecular FormulaC28H44FN3O7
Molecular Weight553.67 g/mol
Exact Mass553.32
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-(3-hydroxyazetidin-1-yl)ethanone
SMILESCO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C28H44FN3O7/c1-19(2)12-20-13-31(28(37)22-8-4-5-9-23(22)29)16-25(38-3)27(36)24(34)18-39-11-7-6-10-32(20)26(35)17-30-14-21(33)15-30/h4-5,8-9,19-21,24-25,27,33-34,36H,6-7,10-18H2,1-3H3/t20-,24-,25-,27-/m1/s1
InChIKeyNLTDDHZKCFADDV-VYIUBEIPSA-N
XLogP0.73
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155997482
[(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
[(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-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997441
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
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-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997
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
(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
[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
CID 155997328

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-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)ethanone (CID 155997472) 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-(3-hydroxyazetidin-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-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)ethanone is CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)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-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is NLTDDHZKCFADDV-VYIUBEIPSA-N. The full InChI is InChI=1S/C28H44FN3O7/c1-19(2)12-20-13-31(28(37)22-8-4-5-9-23(22)29)16-25(38-3)27(36)24(34)18-39-11-7-6-10-32(20)26(35)17-30-14-21(33)15-30/h4-5,8-9,19-21,24-25,27,33-34,36H,6-7,10-18H2,1-3H3/t20-,24-,25-,27-/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-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 553.67 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 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-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 155997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).