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

C27H41FN2O6 — CID 171147223

IUPAC1-[(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
SMILESCO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)C=Cc2cccc(F)c2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H41FN2O6/c1-19(2)14-23-16-29(20(3)31)17-25(35-4)27(34)24(32)18-36-13-6-5-12-30(23)26(33)11-10-21-8-7-9-22(28)15-21/h7-11,15,19,23-25,27,32,34H,5-6,12-14,16-18H2,1-4H3/t23-,24+,25+,27+/m0/s1
InChIKeyCPDZXSXHKFDYFM-AMBDWCSGSA-N
MW508.63 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 171147223) has the molecular formula C27H41FN2O6 and a molecular weight of 508.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171147223
Molecular FormulaC27H41FN2O6
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC Name1-[(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
SMILESCO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)C=Cc2cccc(F)c2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H41FN2O6/c1-19(2)14-23-16-29(20(3)31)17-25(35-4)27(34)24(32)18-36-13-6-5-12-30(23)26(33)11-10-21-8-7-9-22(28)15-21/h7-11,15,19,23-25,27,32,34H,5-6,12-14,16-18H2,1-4H3/t23-,24+,25+,27+/m0/s1
InChIKeyCPDZXSXHKFDYFM-AMBDWCSGSA-N
XLogP2.48
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)C=Cc2cccc(F)c2)CCCCOC[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is CPDZXSXHKFDYFM-AMBDWCSGSA-N. The full InChI is InChI=1S/C27H41FN2O6/c1-19(2)14-23-16-29(20(3)31)17-25(35-4)27(34)24(32)18-36-13-6-5-12-30(23)26(33)11-10-21-8-7-9-22(28)15-21/h7-11,15,19,23-25,27,32,34H,5-6,12-14,16-18H2,1-4H3/t23-,24+,25+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.63 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171147223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).