11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

C52H31ClF2N8O6 — CID 162175872

About 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (PubChem CID 162175872) has the molecular formula C52H31ClF2N8O6 and a molecular weight of 937.32 g/mol. Its IUPAC name is 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

Molecular Properties

• Compound Name: 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
• PubChem CID: 162175872
• Molecular Formula: C52H31ClF2N8O6
• Molecular Weight: 937.32 g/mol
• Exact Mass: 936.20
• IUPAC Name: 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
• SMILES: Nc1cc(CCl)c2ccccc2n1.Nc1cc(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)c2ccccc2n1.O=c1oc2ncccc2c2c1[nH]c1cc(F)c3ccoc3c12
• InChI: InChI=1S/C26H15FN4O3.C16H7FN2O3.C10H9ClN2/c27-17-11-19-22(24-15(17)7-9-33-24)21-16-5-3-8-29-25(16)34-26(32)23(21)31(19)12-13-10-20(28)30-18-6-2-1-4-14(13)18;17-9-6-10-12(14-7(9)3-5-21-14)11-8-2-1-4-18-15(8)22-16(20)13(11)19-10;11-6-7-5-10(12)13-9-4-2-1-3-8(7)9/h1-11H,12H2,(H2,28,30);1-6,19H;1-5H,6H2,(H2,12,13)
• InChIKey: ZOJSFWHQUWPLLS-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 211.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.32
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The IUPAC name of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (CID 162175872) is 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

What is the SMILES notation for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The canonical SMILES for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is Nc1cc(CCl)c2ccccc2n1.Nc1cc(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)c2ccccc2n1.O=c1oc2ncccc2c2c1[nH]c1cc(F)c3ccoc3c12.

What is the InChIKey of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The InChIKey is ZOJSFWHQUWPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4O3.C16H7FN2O3.C10H9ClN2/c27-17-11-19-22(24-15(17)7-9-33-24)21-16-5-3-8-29-25(16)34-26(32)23(21)31(19)12-13-10-20(28)30-18-6-2-1-4-14(13)18;17-9-6-10-12(14-7(9)3-5-21-14)11-8-2-1-4-18-15(8)22-16(20)13(11)19-10;11-6-7-5-10(12)13-9-4-2-1-3-8(7)9/h1-11H,12H2,(H2,28,30);1-6,19H;1-5H,6H2,(H2,12,13).

What are the key properties of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one has a molecular weight of 937.32 g/mol, XLogP of 11.62, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one;4-(chloromethyl)quinolin-2-amine;8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is sourced from PubChem (CID 162175872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).