4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid

C28H25FN4O4 — CID 5052530

IUPAC4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C28H25FN4O4/c29-19-8-3-4-9-21(19)32-12-14-33(15-13-32)22-16-20(30-11-5-10-23(34)35)24-25-26(22)31-37-28(25)18-7-2-1-6-17(18)27(24)36/h1-4,6-9,16,30H,5,10-15H2,(H,34,35)
InChIKeyNPTXAVKUCWZHKA-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.78
Rot. Bonds7

About 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid

4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid (PubChem CID 5052530) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
PubChem CID5052530
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C28H25FN4O4/c29-19-8-3-4-9-21(19)32-12-14-33(15-13-32)22-16-20(30-11-5-10-23(34)35)24-25-26(22)31-37-28(25)18-7-2-1-6-17(18)27(24)36/h1-4,6-9,16,30H,5,10-15H2,(H,34,35)
InChIKeyNPTXAVKUCWZHKA-UHFFFAOYSA-N
XLogP4.78
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The IUPAC name of 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid (CID 5052530) is 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The canonical SMILES for 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid is O=C(O)CCCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
The InChIKey is NPTXAVKUCWZHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c29-19-8-3-4-9-21(19)32-12-14-33(15-13-32)22-16-20(30-11-5-10-23(34)35)24-25-26(22)31-37-28(25)18-7-2-1-6-17(18)27(24)36/h1-4,6-9,16,30H,5,10-15H2,(H,34,35).
What are the key properties of 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid?
4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid has a molecular weight of 500.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid is sourced from PubChem (CID 5052530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).