(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

C17H17N5O3 — CID 163633490

IUPAC(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
SMILESC[C@@H]1CCNC(=O)OCc2cncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H17N5O3/c1-10-4-5-19-17(23)24-9-11-7-18-8-15(20-11)16-13-6-12(25-10)2-3-14(13)21-22-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,23)(H,21,22)/t10-/m1/s1
InChIKeyHYCIROANHVKLFD-SNVBAGLBSA-N
MW339.36 g/mol
LogP2.42
Rot. Bonds

About (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

(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 (PubChem CID 163633490) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163633490
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name(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
SMILESC[C@@H]1CCNC(=O)OCc2cncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H17N5O3/c1-10-4-5-19-17(23)24-9-11-7-18-8-15(20-11)16-13-6-12(25-10)2-3-14(13)21-22-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,23)(H,21,22)/t10-/m1/s1
InChIKeyHYCIROANHVKLFD-SNVBAGLBSA-N
XLogP2.42
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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
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
(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-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
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-[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
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
N-cyclopropyl-6-[3-(6-methoxypyrazin-2-yl)-1H-indazol-5-yl]pyrazin-2-amine
CID 57387439
(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
5-(2,6-difluorophenyl)-3-[6-[(3S,4S)-4-methylpiperidin-3-yl]oxypyrazin-2-yl]-1H-indazole
CID 67959616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCNC(=O)OCc2cncc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (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?
The InChIKey is HYCIROANHVKLFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-10-4-5-19-17(23)24-9-11-7-18-8-15(20-11)16-13-6-12(25-10)2-3-14(13)21-22-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,23)(H,21,22)/t10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.36 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).