2-[(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]-N-hydroxybenzamide

C27H23FN4O4 — CID 166636456

IUPAC2-[(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]-N-hydroxybenzamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccccc5C(=O)NO)cc34)C21
InChIInChI=1S/C27H23FN4O4/c1-31-23-9-6-16(28)12-21(23)27(34)32-11-10-19-20-13-17(7-8-22(20)29-24(19)26(31)32)36-14-15-4-2-3-5-18(15)25(33)30-35/h2-9,12-13,26,29,35H,10-11,14H2,1H3,(H,30,33)
InChIKeyNKYMWFAJXDAVHN-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.15
Rot. Bonds4

About 2-[(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]-N-hydroxybenzamide

2-[(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]-N-hydroxybenzamide (PubChem CID 166636456) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[(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]-N-hydroxybenzamide.

Molecular Properties

Compound Name2-[(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]-N-hydroxybenzamide
PubChem CID166636456
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name2-[(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]-N-hydroxybenzamide
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccccc5C(=O)NO)cc34)C21
InChIInChI=1S/C27H23FN4O4/c1-31-23-9-6-16(28)12-21(23)27(34)32-11-10-19-20-13-17(7-8-22(20)29-24(19)26(31)32)36-14-15-4-2-3-5-18(15)25(33)30-35/h2-9,12-13,26,29,35H,10-11,14H2,1H3,(H,30,33)
InChIKeyNKYMWFAJXDAVHN-UHFFFAOYSA-N
XLogP4.15
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.15
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-N-hydroxybenzamide?
The IUPAC name of 2-[(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]-N-hydroxybenzamide (CID 166636456) is 2-[(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]-N-hydroxybenzamide.
What is the SMILES notation for 2-[(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]-N-hydroxybenzamide?
The canonical SMILES for 2-[(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]-N-hydroxybenzamide is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccccc5C(=O)NO)cc34)C21.
What is the InChIKey of 2-[(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]-N-hydroxybenzamide?
The InChIKey is NKYMWFAJXDAVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-31-23-9-6-16(28)12-21(23)27(34)32-11-10-19-20-13-17(7-8-22(20)29-24(19)26(31)32)36-14-15-4-2-3-5-18(15)25(33)30-35/h2-9,12-13,26,29,35H,10-11,14H2,1H3,(H,30,33).
What are the key properties of 2-[(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]-N-hydroxybenzamide?
2-[(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]-N-hydroxybenzamide has a molecular weight of 486.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-N-hydroxybenzamide is sourced from PubChem (CID 166636456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).