N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide

C21H17FN4O3 — CID 167042968

IUPACN-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide
SMILESCn1c(=O)n2c3c4cc(ccc4ncc31)-c1ccc(NC=O)c(c1F)COCC2
InChIInChI=1S/C21H17FN4O3/c1-25-18-9-23-16-4-2-12-8-14(16)20(18)26(21(25)28)6-7-29-10-15-17(24-11-27)5-3-13(12)19(15)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,27)
InChIKeyOCTZFRLZTOBEGC-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.79
Rot. Bonds2

About N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide

N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide (PubChem CID 167042968) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide.

Molecular Properties

Compound NameN-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide
PubChem CID167042968
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC NameN-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide
SMILESCn1c(=O)n2c3c4cc(ccc4ncc31)-c1ccc(NC=O)c(c1F)COCC2
InChIInChI=1S/C21H17FN4O3/c1-25-18-9-23-16-4-2-12-8-14(16)20(18)26(21(25)28)6-7-29-10-15-17(24-11-27)5-3-13(12)19(15)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,27)
InChIKeyOCTZFRLZTOBEGC-UHFFFAOYSA-N
XLogP2.79
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide?
The IUPAC name of N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide (CID 167042968) is N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide.
What is the SMILES notation for N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide?
The canonical SMILES for N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide is Cn1c(=O)n2c3c4cc(ccc4ncc31)-c1ccc(NC=O)c(c1F)COCC2.
What is the InChIKey of N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide?
The InChIKey is OCTZFRLZTOBEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-25-18-9-23-16-4-2-12-8-14(16)20(18)26(21(25)28)6-7-29-10-15-17(24-11-27)5-3-13(12)19(15)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,27).
What are the key properties of N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide?
N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide has a molecular weight of 392.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(23-fluoro-13-methyl-12-oxo-8-oxa-11,13,16-triazapentacyclo[9.8.3.12,6.014,22.017,21]tricosa-1(20),2(23),3,5,14,16,18,21-octaen-5-yl)formamide is sourced from PubChem (CID 167042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).