(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

C18H20N4O3 — CID 170698440

IUPAC(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
SMILESC[C@H]1COc2nccc(n2)-c2n[nH]c3ccc(cc23)O[C@@H](C)CCO1
InChIInChI=1S/C18H20N4O3/c1-11-6-8-23-12(2)10-24-18-19-7-5-16(20-18)17-14-9-13(25-11)3-4-15(14)21-22-17/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,22)/t11-,12-/m0/s1
InChIKeySSEOHCSKOLSIDK-RYUDHWBXSA-N
MW340.38 g/mol
LogP2.97
Rot. Bonds

About (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

(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 (PubChem CID 170698440) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170698440
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(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
SMILESC[C@H]1COc2nccc(n2)-c2n[nH]c3ccc(cc23)O[C@@H](C)CCO1
InChIInChI=1S/C18H20N4O3/c1-11-6-8-23-12(2)10-24-18-19-7-5-16(20-18)17-14-9-13(25-11)3-4-15(14)21-22-17/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,22)/t11-,12-/m0/s1
InChIKeySSEOHCSKOLSIDK-RYUDHWBXSA-N
XLogP2.97
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
4-(5-bromo-1H-indazol-3-yl)pyrimidin-2-amine
CID 170898403
(2S)-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 90398682
(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
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
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-(3-quinolin-2-yl-1H-indazol-5-yl)morpholine
CID 167350454
4-[4-(5-ethyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 123590663
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COc2nccc(n2)-c2n[nH]c3ccc(cc23)O[C@@H](C)CCO1.
What is the InChIKey of (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?
The InChIKey is SSEOHCSKOLSIDK-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-6-8-23-12(2)10-24-18-19-7-5-16(20-18)17-14-9-13(25-11)3-4-15(14)21-22-17/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.38 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170698440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).