(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide

C20H19FN2O3 — CID 118706385

IUPAC(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C20H19FN2O3/c21-14-3-5-15(6-4-14)22-20(24)23-7-1-2-12-8-13-9-17-18(26-11-25-17)10-16(13)19(12)23/h3-6,9-10,12,19H,1-2,7-8,11H2,(H,22,24)/t12-,19+/m1/s1
InChIKeyABNCXZLRMPDLES-BLVKFPJESA-N
MW354.38 g/mol
LogP4.10
Rot. Bonds1

About (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide

(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide (PubChem CID 118706385) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide.

Molecular Properties

Compound Name(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide
PubChem CID118706385
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C20H19FN2O3/c21-14-3-5-15(6-4-14)22-20(24)23-7-1-2-12-8-13-9-17-18(26-11-25-17)10-16(13)19(12)23/h3-6,9-10,12,19H,1-2,7-8,11H2,(H,22,24)/t12-,19+/m1/s1
InChIKeyABNCXZLRMPDLES-BLVKFPJESA-N
XLogP4.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide?
The IUPAC name of (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide (CID 118706385) is (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide.
What is the SMILES notation for (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide?
The canonical SMILES for (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide is O=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4.
What is the InChIKey of (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide?
The InChIKey is ABNCXZLRMPDLES-BLVKFPJESA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-14-3-5-15(6-4-14)22-20(24)23-7-1-2-12-8-13-9-17-18(26-11-25-17)10-16(13)19(12)23/h3-6,9-10,12,19H,1-2,7-8,11H2,(H,22,24)/t12-,19+/m1/s1.
What are the key properties of (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide?
(2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-N-(4-fluorophenyl)-12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene-3-carboxamide is sourced from PubChem (CID 118706385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).