4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one

C25H15N3O — CID 168933445

IUPAC4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one
SMILESO=c1[nH]c2ccc3c4ccccc4[nH]c3c2c2ccc3[nH]c4ccccc4c3c12
InChIInChI=1S/C25H15N3O/c29-25-23-16(10-12-19-21(23)15-6-2-4-8-18(15)26-19)22-20(28-25)11-9-14-13-5-1-3-7-17(13)27-24(14)22/h1-12,26-27H,(H,28,29)
InChIKeyYFDNHDPJKXFQTI-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.95
Rot. Bonds

About 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one

4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one (PubChem CID 168933445) has the molecular formula C25H15N3O and a molecular weight of 373.42 g/mol. Its IUPAC name is 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one.

Molecular Properties

Compound Name4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one
PubChem CID168933445
Molecular FormulaC25H15N3O
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one
SMILESO=c1[nH]c2ccc3c4ccccc4[nH]c3c2c2ccc3[nH]c4ccccc4c3c12
InChIInChI=1S/C25H15N3O/c29-25-23-16(10-12-19-21(23)15-6-2-4-8-18(15)26-19)22-20(28-25)11-9-14-13-5-1-3-7-17(13)27-24(14)22/h1-12,26-27H,(H,28,29)
InChIKeyYFDNHDPJKXFQTI-UHFFFAOYSA-N
XLogP5.95
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one with MolForge

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Related Compounds

10,16,26-triazaheptacyclo[15.11.0.02,14.03,11.04,9.019,27.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18,20,22,24,27-dodecaen-15-one
CID 168933274
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
CID 10086414
6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
CID 15360571
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
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
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
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
9H-carbazole
CID 66668984
3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione
CID 23366809
15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
CID 118248383
6-phenyl-6,15,25-triazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),8,10,18(26),19,21,23,27-undecaen-16-one
CID 168933424
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

Frequently Asked Questions

What is the IUPAC name of 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one?
The IUPAC name of 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one (CID 168933445) is 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one.
What is the SMILES notation for 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one?
The canonical SMILES for 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one is O=c1[nH]c2ccc3c4ccccc4[nH]c3c2c2ccc3[nH]c4ccccc4c3c12.
What is the InChIKey of 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one?
The InChIKey is YFDNHDPJKXFQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O/c29-25-23-16(10-12-19-21(23)15-6-2-4-8-18(15)26-19)22-20(28-25)11-9-14-13-5-1-3-7-17(13)27-24(14)22/h1-12,26-27H,(H,28,29).
What are the key properties of 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one?
4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one has a molecular weight of 373.42 g/mol, XLogP of 5.95, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,25-triazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,18(26),19,21,23,27-dodecaen-16-one is sourced from PubChem (CID 168933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).