15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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

C19H18FN7O2 — CID 175609878

IUPAC15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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
SMILESCCN1c2ccn3nc(N)c(c3n2)C(=O)NCC(C)Oc2ccc(F)c(C#N)c21
InChIInChI=1S/C19H18FN7O2/c1-3-26-14-6-7-27-18(24-14)15(17(22)25-27)19(28)23-9-10(2)29-13-5-4-12(20)11(8-21)16(13)26/h4-7,10H,3,9H2,1-2H3,(H2,22,25)(H,23,28)
InChIKeyLORRDXWUMLMPIY-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.99
Rot. Bonds1

About 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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 175609878) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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 CID175609878
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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
SMILESCCN1c2ccn3nc(N)c(c3n2)C(=O)NCC(C)Oc2ccc(F)c(C#N)c21
InChIInChI=1S/C19H18FN7O2/c1-3-26-14-6-7-27-18(24-14)15(17(22)25-27)19(28)23-9-10(2)29-13-5-4-12(20)11(8-21)16(13)26/h4-7,10H,3,9H2,1-2H3,(H2,22,25)(H,23,28)
InChIKeyLORRDXWUMLMPIY-UHFFFAOYSA-N
XLogP1.99
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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 175609878) is 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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 CCN1c2ccn3nc(N)c(c3n2)C(=O)NCC(C)Oc2ccc(F)c(C#N)c21.
What is the InChIKey of 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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 LORRDXWUMLMPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-3-26-14-6-7-27-18(24-14)15(17(22)25-27)19(28)23-9-10(2)29-13-5-4-12(20)11(8-21)16(13)26/h4-7,10H,3,9H2,1-2H3,(H2,22,25)(H,23,28).
What are the key properties of 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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-2-ethyl-5-fluoro-10-methyl-13-oxo-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 395.40 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-2-ethyl-5-fluoro-10-methyl-13-oxo-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 175609878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).