N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide

C31H32FN5O3 — CID 166632711

IUPACN-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIInChI=1S/C31H32FN5O3/c1-36-27-13-10-19(32)17-23(27)31(39)37-15-14-21-22-18-20(11-12-25(22)35-29(21)30(36)37)40-16-6-2-3-9-28(38)34-26-8-5-4-7-24(26)33/h4-5,7-8,10-13,17-18,30,35H,2-3,6,9,14-16,33H2,1H3,(H,34,38)
InChIKeyRCWSPOVVBSQSGN-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.61
Rot. Bonds8

About N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide

N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide (PubChem CID 166632711) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide
PubChem CID166632711
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC NameN-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIInChI=1S/C31H32FN5O3/c1-36-27-13-10-19(32)17-23(27)31(39)37-15-14-21-22-18-20(11-12-25(22)35-29(21)30(36)37)40-16-6-2-3-9-28(38)34-26-8-5-4-7-24(26)33/h4-5,7-8,10-13,17-18,30,35H,2-3,6,9,14-16,33H2,1H3,(H,34,38)
InChIKeyRCWSPOVVBSQSGN-UHFFFAOYSA-N
XLogP5.61
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide?
The IUPAC name of N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide (CID 166632711) is N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide?
The canonical SMILES for N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCC(=O)Nc5ccccc5N)cc34)C21.
What is the InChIKey of N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide?
The InChIKey is RCWSPOVVBSQSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-36-27-13-10-19(32)17-23(27)31(39)37-15-14-21-22-18-20(11-12-25(22)35-29(21)30(36)37)40-16-6-2-3-9-28(38)34-26-8-5-4-7-24(26)33/h4-5,7-8,10-13,17-18,30,35H,2-3,6,9,14-16,33H2,1H3,(H,34,38).
What are the key properties of N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide?
N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide has a molecular weight of 541.63 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl)oxy]hexanamide is sourced from PubChem (CID 166632711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).