4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

C20H23FN6O2 — CID 164983869

IUPAC4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILESCCc1cc(F)c2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2
InChIInChI=1S/C20H23FN6O2/c1-4-12-5-14(21)13-6-15(12)25-18-7-16(22-3)19-23-8-17(27(19)26-18)20(28)24-11(2)9-29-10-13/h5-8,11,22H,4,9-10H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyKZLCHVCBBNHBPD-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.86
Rot. Bonds2

About 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (PubChem CID 164983869) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.

Molecular Properties

Compound Name4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
PubChem CID164983869
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILESCCc1cc(F)c2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2
InChIInChI=1S/C20H23FN6O2/c1-4-12-5-14(21)13-6-15(12)25-18-7-16(22-3)19-23-8-17(27(19)26-18)20(28)24-11(2)9-29-10-13/h5-8,11,22H,4,9-10H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyKZLCHVCBBNHBPD-UHFFFAOYSA-N
XLogP2.86
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The IUPAC name of 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (CID 164983869) is 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.
What is the SMILES notation for 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The canonical SMILES for 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is CCc1cc(F)c2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2.
What is the InChIKey of 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The InChIKey is KZLCHVCBBNHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-4-12-5-14(21)13-6-15(12)25-18-7-16(22-3)19-23-8-17(27(19)26-18)20(28)24-11(2)9-29-10-13/h5-8,11,22H,4,9-10H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one has a molecular weight of 398.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is sourced from PubChem (CID 164983869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).