2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid

C31H31FN4O4 — CID 144574575

IUPAC2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/COc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C31H31FN4O4/c1-20-25(18-29(37)38)30-35-12-10-31(2,11-13-35)40-15-4-3-14-39-27-17-23(32)8-9-24(27)21-6-5-7-22(16-21)26-19-28(33-20)36(30)34-26/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,37,38)/b4-3+
InChIKeyYDYCISMHEZPIAH-ONEGZZNKSA-N
MW542.61 g/mol
LogP5.46
Rot. Bonds2

About 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid

2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid (PubChem CID 144574575) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
PubChem CID144574575
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/COc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C31H31FN4O4/c1-20-25(18-29(37)38)30-35-12-10-31(2,11-13-35)40-15-4-3-14-39-27-17-23(32)8-9-24(27)21-6-5-7-22(16-21)26-19-28(33-20)36(30)34-26/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,37,38)/b4-3+
InChIKeyYDYCISMHEZPIAH-ONEGZZNKSA-N
XLogP5.46
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid?
The IUPAC name of 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid (CID 144574575) is 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid.
What is the SMILES notation for 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid?
The canonical SMILES for 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid is Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/COc1cc(F)ccc1-c1cccc-3c1.
What is the InChIKey of 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid?
The InChIKey is YDYCISMHEZPIAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-20-25(18-29(37)38)30-35-12-10-31(2,11-13-35)40-15-4-3-14-39-27-17-23(32)8-9-24(27)21-6-5-7-22(16-21)26-19-28(33-20)36(30)34-26/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,37,38)/b4-3+.
What are the key properties of 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid?
2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid has a molecular weight of 542.61 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(23E)-18-fluoro-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid is sourced from PubChem (CID 144574575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).