N-(2-aminophenyl)-7-[(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]heptanamide

C32H34FN5O3 — CID 166626542

IUPACN-(2-aminophenyl)-7-[(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]heptanamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIInChI=1S/C32H34FN5O3/c1-37-28-14-11-20(33)18-24(28)32(40)38-16-15-22-23-19-21(12-13-26(23)36-30(22)31(37)38)41-17-7-3-2-4-10-29(39)35-27-9-6-5-8-25(27)34/h5-6,8-9,11-14,18-19,31,36H,2-4,7,10,15-17,34H2,1H3,(H,35,39)
InChIKeyNDBMIEDHAMWNTC-UHFFFAOYSA-N
MW555.65 g/mol
LogP6.00
Rot. Bonds9

About N-(2-aminophenyl)-7-[(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]heptanamide

N-(2-aminophenyl)-7-[(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]heptanamide (PubChem CID 166626542) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-7-[(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]heptanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-7-[(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]heptanamide
PubChem CID166626542
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC NameN-(2-aminophenyl)-7-[(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]heptanamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIInChI=1S/C32H34FN5O3/c1-37-28-14-11-20(33)18-24(28)32(40)38-16-15-22-23-19-21(12-13-26(23)36-30(22)31(37)38)41-17-7-3-2-4-10-29(39)35-27-9-6-5-8-25(27)34/h5-6,8-9,11-14,18-19,31,36H,2-4,7,10,15-17,34H2,1H3,(H,35,39)
InChIKeyNDBMIEDHAMWNTC-UHFFFAOYSA-N
XLogP6.00
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.00
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)-7-[(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]heptanamide?
The IUPAC name of N-(2-aminophenyl)-7-[(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]heptanamide (CID 166626542) is N-(2-aminophenyl)-7-[(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]heptanamide.
What is the SMILES notation for N-(2-aminophenyl)-7-[(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]heptanamide?
The canonical SMILES for N-(2-aminophenyl)-7-[(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]heptanamide is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCC(=O)Nc5ccccc5N)cc34)C21.
What is the InChIKey of N-(2-aminophenyl)-7-[(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]heptanamide?
The InChIKey is NDBMIEDHAMWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-37-28-14-11-20(33)18-24(28)32(40)38-16-15-22-23-19-21(12-13-26(23)36-30(22)31(37)38)41-17-7-3-2-4-10-29(39)35-27-9-6-5-8-25(27)34/h5-6,8-9,11-14,18-19,31,36H,2-4,7,10,15-17,34H2,1H3,(H,35,39).
What are the key properties of N-(2-aminophenyl)-7-[(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]heptanamide?
N-(2-aminophenyl)-7-[(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]heptanamide has a molecular weight of 555.65 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-7-[(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]heptanamide is sourced from PubChem (CID 166626542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).