(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide

C35H30FN5O3 — CID 166633601

IUPAC(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIInChI=1S/C35H30FN5O3/c1-40-31-14-11-23(36)18-27(31)35(43)41-17-16-25-26-19-24(12-13-29(26)39-33(25)34(40)41)44-20-22-8-6-21(7-9-22)10-15-32(42)38-30-5-3-2-4-28(30)37/h2-15,18-19,34,39H,16-17,20,37H2,1H3,(H,38,42)/b15-10+
InChIKeyUQWFSWVIRVHASZ-XNTDXEJSSA-N
MW587.66 g/mol
LogP6.27
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide (PubChem CID 166633601) has the molecular formula C35H30FN5O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide
PubChem CID166633601
Molecular FormulaC35H30FN5O3
Molecular Weight587.66 g/mol
Exact Mass587.23
IUPAC Name(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIInChI=1S/C35H30FN5O3/c1-40-31-14-11-23(36)18-27(31)35(43)41-17-16-25-26-19-24(12-13-29(26)39-33(25)34(40)41)44-20-22-8-6-21(7-9-22)10-15-32(42)38-30-5-3-2-4-28(30)37/h2-15,18-19,34,39H,16-17,20,37H2,1H3,(H,38,42)/b15-10+
InChIKeyUQWFSWVIRVHASZ-XNTDXEJSSA-N
XLogP6.27
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 56.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide (CID 166633601) is (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide?
The InChIKey is UQWFSWVIRVHASZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C35H30FN5O3/c1-40-31-14-11-23(36)18-27(31)35(43)41-17-16-25-26-19-24(12-13-29(26)39-33(25)34(40)41)44-20-22-8-6-21(7-9-22)10-15-32(42)38-30-5-3-2-4-28(30)37/h2-15,18-19,34,39H,16-17,20,37H2,1H3,(H,38,42)/b15-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide has a molecular weight of 587.66 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[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]phenyl]prop-2-enamide is sourced from PubChem (CID 166633601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).