(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide

C32H27FN4O7 — CID 135756305

IUPAC(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide
SMILESO=C1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccc([N+](=O)[O-])c(F)c2)NC(=O)[C@H](c2ccc(O)cc2)N1
InChIInChI=1S/C32H27FN4O7/c33-26-15-21(6-13-28(26)37(42)43)18-34-31(40)27-16-19-4-11-24(12-5-19)44-25-3-1-2-20(14-25)17-29(39)36-30(32(41)35-27)22-7-9-23(38)10-8-22/h1-15,27,30,38H,16-18H2,(H,34,40)(H,35,41)(H,36,39)/t27-,30-/m0/s1
InChIKeyWNMODHTWYADFER-FIBWVYCGSA-N
MW598.59 g/mol
LogP3.99
Rot. Bonds5

About (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide

(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide (PubChem CID 135756305) has the molecular formula C32H27FN4O7 and a molecular weight of 598.59 g/mol. Its IUPAC name is (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide.

Molecular Properties

Compound Name(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide
PubChem CID135756305
Molecular FormulaC32H27FN4O7
Molecular Weight598.59 g/mol
Exact Mass598.19
IUPAC Name(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide
SMILESO=C1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccc([N+](=O)[O-])c(F)c2)NC(=O)[C@H](c2ccc(O)cc2)N1
InChIInChI=1S/C32H27FN4O7/c33-26-15-21(6-13-28(26)37(42)43)18-34-31(40)27-16-19-4-11-24(12-5-19)44-25-3-1-2-20(14-25)17-29(39)36-30(32(41)35-27)22-7-9-23(38)10-8-22/h1-15,27,30,38H,16-18H2,(H,34,40)(H,35,41)(H,36,39)/t27-,30-/m0/s1
InChIKeyWNMODHTWYADFER-FIBWVYCGSA-N
XLogP3.99
TPSA159.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide?
The IUPAC name of (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide (CID 135756305) is (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide.
What is the SMILES notation for (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide?
The canonical SMILES for (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide is O=C1Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccc([N+](=O)[O-])c(F)c2)NC(=O)[C@H](c2ccc(O)cc2)N1.
What is the InChIKey of (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide?
The InChIKey is WNMODHTWYADFER-FIBWVYCGSA-N. The full InChI is InChI=1S/C32H27FN4O7/c33-26-15-21(6-13-28(26)37(42)43)18-34-31(40)27-16-19-4-11-24(12-5-19)44-25-3-1-2-20(14-25)17-29(39)36-30(32(41)35-27)22-7-9-23(38)10-8-22/h1-15,27,30,38H,16-18H2,(H,34,40)(H,35,41)(H,36,39)/t27-,30-/m0/s1.
What are the key properties of (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide?
(11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-N-[(3-fluoro-4-nitrophenyl)methyl]-11-(4-hydroxyphenyl)-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-14-carboxamide is sourced from PubChem (CID 135756305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).