[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

C28H43FN4O5 — CID 155997333

IUPAC[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
SMILESCC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cn(C)cn2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C28H43FN4O5/c1-21(2)10-15-38-26-18-33(28(36)23-8-4-5-9-24(23)29)13-12-32(17-22-16-31(3)20-30-22)11-6-7-14-37-19-25(34)27(26)35/h4-5,8-9,16,20-21,25-27,34-35H,6-7,10-15,17-19H2,1-3H3/t25-,26-,27-/m1/s1
InChIKeyYJQRMTOQEZNTGD-ZONZVBGPSA-N
MW534.67 g/mol
LogP2.47
Rot. Bonds7

About [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (PubChem CID 155997333) has the molecular formula C28H43FN4O5 and a molecular weight of 534.67 g/mol. Its IUPAC name is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
PubChem CID155997333
Molecular FormulaC28H43FN4O5
Molecular Weight534.67 g/mol
Exact Mass534.32
IUPAC Name[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
SMILESCC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cn(C)cn2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C28H43FN4O5/c1-21(2)10-15-38-26-18-33(28(36)23-8-4-5-9-24(23)29)13-12-32(17-22-16-31(3)20-30-22)11-6-7-14-37-19-25(34)27(26)35/h4-5,8-9,16,20-21,25-27,34-35H,6-7,10-15,17-19H2,1-3H3/t25-,26-,27-/m1/s1
InChIKeyYJQRMTOQEZNTGD-ZONZVBGPSA-N
XLogP2.47
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (CID 155997333) is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cn(C)cn2)CCCCOC[C@@H](O)[C@H]1O.
What is the InChIKey of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?
The InChIKey is YJQRMTOQEZNTGD-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H43FN4O5/c1-21(2)10-15-38-26-18-33(28(36)23-8-4-5-9-24(23)29)13-12-32(17-22-16-31(3)20-30-22)11-6-7-14-37-19-25(34)27(26)35/h4-5,8-9,16,20-21,25-27,34-35H,6-7,10-15,17-19H2,1-3H3/t25-,26-,27-/m1/s1.
What are the key properties of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?
[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone has a molecular weight of 534.67 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(1-methylimidazol-4-yl)methyl]-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155997333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).