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

C21H12N4O3 — CID 5480816

IUPACN-(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
SMILESO=CNN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C21H12N4O3/c26-9-22-25-20(27)16-14-10-5-1-3-7-12(10)23-18(14)19-15(17(16)21(25)28)11-6-2-4-8-13(11)24-19/h1-9,23-24H,(H,22,26)
InChIKeyWYNVKLTYKHMBHD-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.21
Rot. Bonds2

About 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

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 (PubChem CID 5480816) has the molecular formula C21H12N4O3 and a molecular weight of 368.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID5480816
Molecular FormulaC21H12N4O3
Molecular Weight368.35 g/mol
Exact Mass368.09
IUPAC NameN-(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
SMILESO=CNN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C21H12N4O3/c26-9-22-25-20(27)16-14-10-5-1-3-7-12(10)23-18(14)19-15(17(16)21(25)28)11-6-2-4-8-13(11)24-19/h1-9,23-24H,(H,22,26)
InChIKeyWYNVKLTYKHMBHD-UHFFFAOYSA-N
XLogP3.21
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 139585182
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
4,15-diazapentacyclo[12.7.0.02,6.07,12.016,21]henicosa-1(14),2(6),7,9,11,16,18,20-octaene-3,5,13-trione
CID 24763829
4-[2-(dimethylamino)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
CID 11646133
3-hydroxy-13-methyl-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-nonaene-12,14-dione
CID 10882779
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
5-methyl-7H-indolo[2,3-c]quinolin-6-one
CID 21445425
cyclopentene;ethyl 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-nonaene-13-carboxylate
CID 142254258
14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid
CID 16750098
6-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 11782794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CNN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of 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?
The InChIKey is WYNVKLTYKHMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O3/c26-9-22-25-20(27)16-14-10-5-1-3-7-12(10)23-18(14)19-15(17(16)21(25)28)11-6-2-4-8-13(11)24-19/h1-9,23-24H,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 368.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5480816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).