(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione

C21H20FN5O2 — CID 135745651

IUPAC(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=CC(C)(C)CC(=O)[C@@H]1[C@H]3c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-8,15-16,24H,9H2,1-3H3,(H,23,25,26,29)/t15-,16-/m1/s1
InChIKeyKZFCKCGJWKJCNW-HZPDHXFCSA-N
MW393.42 g/mol
LogP2.92
Rot. Bonds1

About (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione

(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione (PubChem CID 135745651) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione.

Molecular Properties

Compound Name(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
PubChem CID135745651
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=CC(C)(C)CC(=O)[C@@H]1[C@H]3c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-8,15-16,24H,9H2,1-3H3,(H,23,25,26,29)/t15-,16-/m1/s1
InChIKeyKZFCKCGJWKJCNW-HZPDHXFCSA-N
XLogP2.92
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione?
The IUPAC name of (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione (CID 135745651) is (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione.
What is the SMILES notation for (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione?
The canonical SMILES for (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione is Cc1nc2[nH]c(=O)c3c(n2n1)NC1=CC(C)(C)CC(=O)[C@@H]1[C@H]3c1ccc(F)cc1.
What is the InChIKey of (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione?
The InChIKey is KZFCKCGJWKJCNW-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-8,15-16,24H,9H2,1-3H3,(H,23,25,26,29)/t15-,16-/m1/s1.
What are the key properties of (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione?
(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione has a molecular weight of 393.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione is sourced from PubChem (CID 135745651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).