(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

C19H20N4O3 — CID 170698474

IUPAC(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
SMILESC[C@@H]1COc2ccc3[nH]nc(c3c2)-c2cc(C#N)n(c2)CCOCCO1
InChIInChI=1S/C19H20N4O3/c1-13-12-26-16-2-3-18-17(9-16)19(22-21-18)14-8-15(10-20)23(11-14)4-5-24-6-7-25-13/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyPHKZQZMGAYWGPQ-CYBMUJFWSA-N
MW352.39 g/mol
LogP2.72
Rot. Bonds

About (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

(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 (PubChem CID 170698474) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170698474
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(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
SMILESC[C@@H]1COc2ccc3[nH]nc(c3c2)-c2cc(C#N)n(c2)CCOCCO1
InChIInChI=1S/C19H20N4O3/c1-13-12-26-16-2-3-18-17(9-16)19(22-21-18)14-8-15(10-20)23(11-14)4-5-24-6-7-25-13/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyPHKZQZMGAYWGPQ-CYBMUJFWSA-N
XLogP2.72
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(12S)-12-methyl-19-(oxan-2-yl)-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 165127836
(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 165126999
3-methyl-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 174172927
(9S,13S)-9,13-dimethyl-7,10,14-trioxa-5,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaene
CID 170698440
(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one
CID 170648529
3-[4-(2-morpholin-4-ylethoxy)phenyl]-1H-indazole-5-carbonitrile
CID 22480066
(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
3-(4-morpholin-4-ylphenyl)-1H-indazol-5-amine
CID 86710928
N-methyl-1-[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]methanamine
CID 85472354
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-[4-(5-ethyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 123590663
3-methyl-7,10,14-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 174172924

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccc3[nH]nc(c3c2)-c2cc(C#N)n(c2)CCOCCO1.
What is the InChIKey of (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?
The InChIKey is PHKZQZMGAYWGPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-12-26-16-2-3-18-17(9-16)19(22-21-18)14-8-15(10-20)23(11-14)4-5-24-6-7-25-13/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170698474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).