10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one

C21H20FN5O2 — CID 139552558

IUPAC10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
SMILESCC1COc2ccc(F)cc2C23CC2CCN3c2ccc3ncc(n3n2)C(=O)N1
InChIInChI=1S/C21H20FN5O2/c1-12-11-29-17-3-2-14(22)8-15(17)21-9-13(21)6-7-26(21)19-5-4-18-23-10-16(20(28)24-12)27(18)25-19/h2-5,8,10,12-13H,6-7,9,11H2,1H3,(H,24,28)
InChIKeyRABXNQQVJZYROL-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.50
Rot. Bonds

About 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one

10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one (PubChem CID 139552558) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one.

Molecular Properties

Compound Name10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
PubChem CID139552558
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one
SMILESCC1COc2ccc(F)cc2C23CC2CCN3c2ccc3ncc(n3n2)C(=O)N1
InChIInChI=1S/C21H20FN5O2/c1-12-11-29-17-3-2-14(22)8-15(17)21-9-13(21)6-7-26(21)19-5-4-18-23-10-16(20(28)24-12)27(18)25-19/h2-5,8,10,12-13H,6-7,9,11H2,1H3,(H,24,28)
InChIKeyRABXNQQVJZYROL-UHFFFAOYSA-N
XLogP2.50
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The IUPAC name of 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one (CID 139552558) is 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one.
What is the SMILES notation for 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The canonical SMILES for 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one is CC1COc2ccc(F)cc2C23CC2CCN3c2ccc3ncc(n3n2)C(=O)N1.
What is the InChIKey of 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
The InChIKey is RABXNQQVJZYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12-11-29-17-3-2-14(22)8-15(17)21-9-13(21)6-7-26(21)19-5-4-18-23-10-16(20(28)24-12)27(18)25-19/h2-5,8,10,12-13H,6-7,9,11H2,1H3,(H,24,28).
What are the key properties of 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one?
10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one has a molecular weight of 393.42 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-16-methyl-14-oxa-2,17,21,25,26-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19,21,23-heptaen-18-one is sourced from PubChem (CID 139552558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).