1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one

C20H11N3O — CID 171448077

IUPAC1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one
SMILESO=c1ncn2c3cc4c(cc3c3cccc1c32)[nH]c1ccccc14
InChIInChI=1S/C20H11N3O/c24-20-13-6-3-5-12-15-8-17-14(11-4-1-2-7-16(11)22-17)9-18(15)23(10-21-20)19(12)13/h1-10,22H
InChIKeyIYUQXMSKAYQTJK-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.07
Rot. Bonds

About 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one

1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one (PubChem CID 171448077) has the molecular formula C20H11N3O and a molecular weight of 309.33 g/mol. Its IUPAC name is 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one.

Molecular Properties

Compound Name1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one
PubChem CID171448077
Molecular FormulaC20H11N3O
Molecular Weight309.33 g/mol
Exact Mass309.09
IUPAC Name1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one
SMILESO=c1ncn2c3cc4c(cc3c3cccc1c32)[nH]c1ccccc14
InChIInChI=1S/C20H11N3O/c24-20-13-6-3-5-12-15-8-17-14(11-4-1-2-7-16(11)22-17)9-18(15)23(10-21-20)19(12)13/h1-10,22H
InChIKeyIYUQXMSKAYQTJK-UHFFFAOYSA-N
XLogP4.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one with MolForge

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Related Compounds

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CID 58471811
1,11,28-triazadecacyclo[19.13.3.02,14.04,12.05,10.015,35.018,36.022,27.028,37.029,34]heptatriaconta-2,4(12),5,7,9,13,15(35),16,18(36),19,21(37),22,24,26,29,31,33-heptadecaene
CID 154967679
bromomethane;9H-carbazole
CID 67594562
5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane
CID 90939428
5-tert-butyl-7H-indolo[2,3-b]carbazole
CID 122593552
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole;ethane
CID 91098062
9H-carbazole
CID 66668984
20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-18-amine;20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
CID 165101385
11-phenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933239
7-phenyl-4,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),5,7,9,12,15,17,19-nonaene
CID 146301085
bis(9H-carbazole);platinum(2+)
CID 175826437

Frequently Asked Questions

What is the IUPAC name of 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one?
The IUPAC name of 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one (CID 171448077) is 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one.
What is the SMILES notation for 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one?
The canonical SMILES for 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one is O=c1ncn2c3cc4c(cc3c3cccc1c32)[nH]c1ccccc14.
What is the InChIKey of 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one?
The InChIKey is IYUQXMSKAYQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O/c24-20-13-6-3-5-12-15-8-17-14(11-4-1-2-7-16(11)22-17)9-18(15)23(10-21-20)19(12)13/h1-10,22H.
What are the key properties of 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one?
1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one has a molecular weight of 309.33 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,21-triazahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-2,4(12),5,7,9,13,15(23),16,18,21-decaen-20-one is sourced from PubChem (CID 171448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).