3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one

C19H12N4O — CID 10638837

IUPAC3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
SMILESO=c1[nH]c2c([nH]1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIInChI=1S/C19H12N4O/c24-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)23-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H2,22,23,24)
InChIKeyIQPSCVOUPIWIQT-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.13
Rot. Bonds

About 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one

3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one (PubChem CID 10638837) has the molecular formula C19H12N4O and a molecular weight of 312.33 g/mol. Its IUPAC name is 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one.

Molecular Properties

Compound Name3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
PubChem CID10638837
Molecular FormulaC19H12N4O
Molecular Weight312.33 g/mol
Exact Mass312.10
IUPAC Name3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
SMILESO=c1[nH]c2c([nH]1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIInChI=1S/C19H12N4O/c24-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)23-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H2,22,23,24)
InChIKeyIQPSCVOUPIWIQT-UHFFFAOYSA-N
XLogP4.13
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one with MolForge

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Related Compounds

3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10064156
6,13-diazatetracyclo[12.4.0.02,5.07,12]octadeca-1(18),2(5),7,9,11,14,16-heptaene-3,4-dione
CID 51038700
4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13,15,17-hexaene-3,5,8,10-tetrone
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11,12-dihydroindolo[2,3-a]carbazole-5,6-dicarbonitrile
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5,10-dihydroindolo[3,2-b]indole;molecular hydrogen
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10H-acridin-9-one
CID 22753806
4-bromo-2,9-dihydropyrido[3,4-b]indol-1-one
CID 178165297
1,2,3,4-tetrabromo-9H-carbazole
CID 70631482
N-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-yl)formamide
CID 5480816
7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one
CID 155137725

Frequently Asked Questions

What is the IUPAC name of 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The IUPAC name of 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one (CID 10638837) is 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one.
What is the SMILES notation for 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The canonical SMILES for 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one is O=c1[nH]c2c([nH]1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21.
What is the InChIKey of 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The InChIKey is IQPSCVOUPIWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O/c24-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)23-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H2,22,23,24).
What are the key properties of 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one has a molecular weight of 312.33 g/mol, XLogP of 4.13, 0 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one is sourced from PubChem (CID 10638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).