(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H29FN4O — CID 164694454

IUPAC(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c1F
InChIInChI=1S/C22H29FN4O/c1-4-17-21(23)22(25-13-24-17)26-11-15-10-16(12-26)19(9-8-14(2)3)27-18(15)6-5-7-20(27)28/h5-7,13-16,19H,4,8-12H2,1-3H3/t15-,16+,19+/m1/s1
InChIKeyHRHRJCJOWMJPED-GJYPPUQNSA-N
MW384.50 g/mol
LogP3.94
Rot. Bonds5

About (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164694454) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164694454
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c1F
InChIInChI=1S/C22H29FN4O/c1-4-17-21(23)22(25-13-24-17)26-11-15-10-16(12-26)19(9-8-14(2)3)27-18(15)6-5-7-20(27)28/h5-7,13-16,19H,4,8-12H2,1-3H3/t15-,16+,19+/m1/s1
InChIKeyHRHRJCJOWMJPED-GJYPPUQNSA-N
XLogP3.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164694454) is (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1ncnc(N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c1F.
What is the InChIKey of (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HRHRJCJOWMJPED-GJYPPUQNSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-4-17-21(23)22(25-13-24-17)26-11-15-10-16(12-26)19(9-8-14(2)3)27-18(15)6-5-7-20(27)28/h5-7,13-16,19H,4,8-12H2,1-3H3/t15-,16+,19+/m1/s1.
What are the key properties of (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-(6-ethyl-5-fluoropyrimidin-4-yl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164694454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).