15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile

C20H20FN7O2 — CID 175609830

IUPAC15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
SMILESCC1CNC(=O)c2c(N)nn3ccc(nc23)N(C(C)C)c2c(ccc(F)c2C#N)O1
InChIInChI=1S/C20H20FN7O2/c1-10(2)28-15-6-7-27-19(25-15)16(18(23)26-27)20(29)24-9-11(3)30-14-5-4-13(21)12(8-22)17(14)28/h4-7,10-11H,9H2,1-3H3,(H2,23,26)(H,24,29)
InChIKeyJIOMSUMYUYIQPU-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.38
Rot. Bonds1

About 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile

15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile (PubChem CID 175609830) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile.

Molecular Properties

Compound Name15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
PubChem CID175609830
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
SMILESCC1CNC(=O)c2c(N)nn3ccc(nc23)N(C(C)C)c2c(ccc(F)c2C#N)O1
InChIInChI=1S/C20H20FN7O2/c1-10(2)28-15-6-7-27-19(25-15)16(18(23)26-27)20(29)24-9-11(3)30-14-5-4-13(21)12(8-22)17(14)28/h4-7,10-11H,9H2,1-3H3,(H2,23,26)(H,24,29)
InChIKeyJIOMSUMYUYIQPU-UHFFFAOYSA-N
XLogP2.38
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The IUPAC name of 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile (CID 175609830) is 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile.
What is the SMILES notation for 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The canonical SMILES for 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile is CC1CNC(=O)c2c(N)nn3ccc(nc23)N(C(C)C)c2c(ccc(F)c2C#N)O1.
What is the InChIKey of 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The InChIKey is JIOMSUMYUYIQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-10(2)28-15-6-7-27-19(25-15)16(18(23)26-27)20(29)24-9-11(3)30-14-5-4-13(21)12(8-22)17(14)28/h4-7,10-11H,9H2,1-3H3,(H2,23,26)(H,24,29).
What are the key properties of 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile has a molecular weight of 409.43 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile is sourced from PubChem (CID 175609830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).