N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide

C33H28FN5O3 — CID 166632952

IUPACN-(2-aminophenyl)-4-[(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)oxymethyl]benzamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIInChI=1S/C33H28FN5O3/c1-38-29-13-10-21(34)16-25(29)33(41)39-15-14-23-24-17-22(11-12-27(24)36-30(23)32(38)39)42-18-19-6-8-20(9-7-19)31(40)37-28-5-3-2-4-26(28)35/h2-13,16-17,32,36H,14-15,18,35H2,1H3,(H,37,40)
InChIKeyZJKRLQSISRFCMR-UHFFFAOYSA-N
MW561.62 g/mol
LogP5.87
Rot. Bonds5

About N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide

N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide (PubChem CID 166632952) has the molecular formula C33H28FN5O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(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)oxymethyl]benzamide
PubChem CID166632952
Molecular FormulaC33H28FN5O3
Molecular Weight561.62 g/mol
Exact Mass561.22
IUPAC NameN-(2-aminophenyl)-4-[(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)oxymethyl]benzamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIInChI=1S/C33H28FN5O3/c1-38-29-13-10-21(34)16-25(29)33(41)39-15-14-23-24-17-22(11-12-27(24)36-30(23)32(38)39)42-18-19-6-8-20(9-7-19)31(40)37-28-5-3-2-4-26(28)35/h2-13,16-17,32,36H,14-15,18,35H2,1H3,(H,37,40)
InChIKeyZJKRLQSISRFCMR-UHFFFAOYSA-N
XLogP5.87
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.87
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide (CID 166632952) is N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)C21.
What is the InChIKey of N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide?
The InChIKey is ZJKRLQSISRFCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O3/c1-38-29-13-10-21(34)16-25(29)33(41)39-15-14-23-24-17-22(11-12-27(24)36-30(23)32(38)39)42-18-19-6-8-20(9-7-19)31(40)37-28-5-3-2-4-26(28)35/h2-13,16-17,32,36H,14-15,18,35H2,1H3,(H,37,40).
What are the key properties of N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide?
N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide has a molecular weight of 561.62 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(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)oxymethyl]benzamide is sourced from PubChem (CID 166632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).