(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid

C25H19FN2O3 — CID 67069708

IUPAC(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid
SMILESCC/C(C(=O)O)=C1\c2cc3cnn(-c4ccc(F)cc4)c3cc2COc2ccccc21
InChIInChI=1S/C25H19FN2O3/c1-2-19(25(29)30)24-20-5-3-4-6-23(20)31-14-16-12-22-15(11-21(16)24)13-27-28(22)18-9-7-17(26)8-10-18/h3-13H,2,14H2,1H3,(H,29,30)/b24-19+
InChIKeyFZPDOLZRQFQLLR-LYBHJNIJSA-N
MW414.44 g/mol
LogP5.35
Rot. Bonds3

About (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid

(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid (PubChem CID 67069708) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid
PubChem CID67069708
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid
SMILESCC/C(C(=O)O)=C1\c2cc3cnn(-c4ccc(F)cc4)c3cc2COc2ccccc21
InChIInChI=1S/C25H19FN2O3/c1-2-19(25(29)30)24-20-5-3-4-6-23(20)31-14-16-12-22-15(11-21(16)24)13-27-28(22)18-9-7-17(26)8-10-18/h3-13H,2,14H2,1H3,(H,29,30)/b24-19+
InChIKeyFZPDOLZRQFQLLR-LYBHJNIJSA-N
XLogP5.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid with MolForge

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Related Compounds

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2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
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2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561174
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid?
The IUPAC name of (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid (CID 67069708) is (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid is CC/C(C(=O)O)=C1\c2cc3cnn(-c4ccc(F)cc4)c3cc2COc2ccccc21.
What is the InChIKey of (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid?
The InChIKey is FZPDOLZRQFQLLR-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-2-19(25(29)30)24-20-5-3-4-6-23(20)31-14-16-12-22-15(11-21(16)24)13-27-28(22)18-9-7-17(26)8-10-18/h3-13H,2,14H2,1H3,(H,29,30)/b24-19+.
What are the key properties of (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid?
(2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid has a molecular weight of 414.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[14-(4-fluorophenyl)-9-oxa-14,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaen-2-ylidene]butanoic acid is sourced from PubChem (CID 67069708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).