8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one

C25H22FN7O3 — CID 56953040

IUPAC8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one
SMILESNc1c2ccc(=O)n(C3CCN(C(=O)CO)CC3)c2nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C25H22FN7O3/c26-16-1-3-20-14(10-16)9-15(11-28-20)19-12-29-33-23(27)18-2-4-21(35)32(24(18)30-25(19)33)17-5-7-31(8-6-17)22(36)13-34/h1-4,9-12,17,34H,5-8,13,27H2
InChIKeyFSUUDPWCYISUTM-UHFFFAOYSA-N
MW487.50 g/mol
LogP2.14
Rot. Bonds3

About 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one

8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one (PubChem CID 56953040) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one.

Molecular Properties

Compound Name8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one
PubChem CID56953040
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Name8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one
SMILESNc1c2ccc(=O)n(C3CCN(C(=O)CO)CC3)c2nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C25H22FN7O3/c26-16-1-3-20-14(10-16)9-15(11-28-20)19-12-29-33-23(27)18-2-4-21(35)32(24(18)30-25(19)33)17-5-7-31(8-6-17)22(36)13-34/h1-4,9-12,17,34H,5-8,13,27H2
InChIKeyFSUUDPWCYISUTM-UHFFFAOYSA-N
XLogP2.14
TPSA131.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one?
The IUPAC name of 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one (CID 56953040) is 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one.
What is the SMILES notation for 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one?
The canonical SMILES for 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one is Nc1c2ccc(=O)n(C3CCN(C(=O)CO)CC3)c2nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one?
The InChIKey is FSUUDPWCYISUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c26-16-1-3-20-14(10-16)9-15(11-28-20)19-12-29-33-23(27)18-2-4-21(35)32(24(18)30-25(19)33)17-5-7-31(8-6-17)22(36)13-34/h1-4,9-12,17,34H,5-8,13,27H2.
What are the key properties of 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one?
8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one has a molecular weight of 487.50 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one is sourced from PubChem (CID 56953040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).