2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid

C23H23FN4O2 — CID 118274123

IUPAC2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid
SMILESCN1C=C2C(=C(C3=CCCN(CC(=O)O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C23H23FN4O2/c1-27-11-18(14-3-2-7-28(8-6-14)13-21(29)30)23-19(12-27)17-10-16(24)9-15-4-5-20(22(15)17)25-26-23/h3-5,9-10,12,26H,2,6-8,11,13H2,1H3,(H,29,30)
InChIKeyGYWPPPPPQPCXCK-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.81
Rot. Bonds3

About 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid

2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid (PubChem CID 118274123) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid
PubChem CID118274123
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid
SMILESCN1C=C2C(=C(C3=CCCN(CC(=O)O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C23H23FN4O2/c1-27-11-18(14-3-2-7-28(8-6-14)13-21(29)30)23-19(12-27)17-10-16(24)9-15-4-5-20(22(15)17)25-26-23/h3-5,9-10,12,26H,2,6-8,11,13H2,1H3,(H,29,30)
InChIKeyGYWPPPPPQPCXCK-UHFFFAOYSA-N
XLogP2.81
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid?
The IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid (CID 118274123) is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid is CN1C=C2C(=C(C3=CCCN(CC(=O)O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid?
The InChIKey is GYWPPPPPQPCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-27-11-18(14-3-2-7-28(8-6-14)13-21(29)30)23-19(12-27)17-10-16(24)9-15-4-5-20(22(15)17)25-26-23/h3-5,9-10,12,26H,2,6-8,11,13H2,1H3,(H,29,30).
What are the key properties of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid?
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-2,3,6,7-tetrahydroazepin-1-yl]acetic acid is sourced from PubChem (CID 118274123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).