6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide

C18H17FN6O3 — CID 145224624

IUPAC6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
SMILESCNC(=O)C1CNC(=O)c2cnn3ccc(nc23)NCc2cc(F)ccc2O1
InChIInChI=1S/C18H17FN6O3/c1-20-18(27)14-9-22-17(26)12-8-23-25-5-4-15(24-16(12)25)21-7-10-6-11(19)2-3-13(10)28-14/h2-6,8,14H,7,9H2,1H3,(H,20,27)(H,21,24)(H,22,26)
InChIKeyXBRQVCVNGBGMGC-UHFFFAOYSA-N
MW384.37 g/mol
LogP0.72
Rot. Bonds1

About 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide

6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide (PubChem CID 145224624) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
PubChem CID145224624
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
SMILESCNC(=O)C1CNC(=O)c2cnn3ccc(nc23)NCc2cc(F)ccc2O1
InChIInChI=1S/C18H17FN6O3/c1-20-18(27)14-9-22-17(26)12-8-23-25-5-4-15(24-16(12)25)21-7-10-6-11(19)2-3-13(10)28-14/h2-6,8,14H,7,9H2,1H3,(H,20,27)(H,21,24)(H,22,26)
InChIKeyXBRQVCVNGBGMGC-UHFFFAOYSA-N
XLogP0.72
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide?
The IUPAC name of 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide (CID 145224624) is 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide.
What is the SMILES notation for 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide?
The canonical SMILES for 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide is CNC(=O)C1CNC(=O)c2cnn3ccc(nc23)NCc2cc(F)ccc2O1.
What is the InChIKey of 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide?
The InChIKey is XBRQVCVNGBGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-20-18(27)14-9-22-17(26)12-8-23-25-5-4-15(24-16(12)25)21-7-10-6-11(19)2-3-13(10)28-14/h2-6,8,14H,7,9H2,1H3,(H,20,27)(H,21,24)(H,22,26).
What are the key properties of 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide?
6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide is sourced from PubChem (CID 145224624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).