(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C18H16FN3O3 — CID 166836028

IUPAC(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cccc(c2)CO1
InChIInChI=1S/C18H16FN3O3/c19-13-8-20-18(23)25-9-11-2-1-3-12(6-11)17-15-7-14(24-10-13)4-5-16(15)21-22-17/h1-7,13H,8-10H2,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyZWORZBBGKSAOAD-CYBMUJFWSA-N
MW341.34 g/mol
LogP3.19
Rot. Bonds

About (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166836028) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166836028
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESO=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cccc(c2)CO1
InChIInChI=1S/C18H16FN3O3/c19-13-8-20-18(23)25-9-11-2-1-3-12(6-11)17-15-7-14(24-10-13)4-5-16(15)21-22-17/h1-7,13H,8-10H2,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyZWORZBBGKSAOAD-CYBMUJFWSA-N
XLogP3.19
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Related Compounds

(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 166836033
5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 166835963
4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 166835881
4-fluoro-14-oxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 171058978
3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 168861699
(13R)-13-methyl-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 163633490
(12R)-12-methyl-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
CID 170698474
8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
CID 166835846
3-(3-methylphenyl)-5-nitro-1H-indazole
CID 71303796
7,11,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
CID 170698536
3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]imidazolidine-2,4-dione
CID 11279829
methyl 3-(3-fluorophenyl)-1H-indazole-5-carboxylate
CID 22260721

Frequently Asked Questions

What is the IUPAC name of (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166836028) is (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is O=C1NC[C@@H](F)COc2ccc3[nH]nc(c3c2)-c2cccc(c2)CO1.
What is the InChIKey of (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is ZWORZBBGKSAOAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-13-8-20-18(23)25-9-11-2-1-3-12(6-11)17-15-7-14(24-10-13)4-5-16(15)21-22-17/h1-7,13H,8-10H2,(H,20,23)(H,21,22)/t13-/m1/s1.
What are the key properties of (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 341.34 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166836028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).