5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

C22H16N4O3 — CID 122212017

IUPAC5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1(C)CC(=O)c2c(nc3ccc4ncn5c6ccc([N+](=O)[O-])cc6c2c3c45)C1
InChIInChI=1S/C22H16N4O3/c1-22(2)8-15-19(17(27)9-22)18-12-7-11(26(28)29)3-6-16(12)25-10-23-14-5-4-13(24-15)20(18)21(14)25/h3-7,10H,8-9H2,1-2H3
InChIKeyXRQPDWDTPZSQDY-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.69
Rot. Bonds1

About 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (PubChem CID 122212017) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.

Molecular Properties

Compound Name5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
PubChem CID122212017
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1(C)CC(=O)c2c(nc3ccc4ncn5c6ccc([N+](=O)[O-])cc6c2c3c45)C1
InChIInChI=1S/C22H16N4O3/c1-22(2)8-15-19(17(27)9-22)18-12-7-11(26(28)29)3-6-16(12)25-10-23-14-5-4-13(24-15)20(18)21(14)25/h3-7,10H,8-9H2,1-2H3
InChIKeyXRQPDWDTPZSQDY-UHFFFAOYSA-N
XLogP4.69
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one with MolForge

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Related Compounds

19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
CID 122212018
21,21-dimethyl-5,7-dioxa-11,12,13,18-tetrazaheptacyclo[12.10.2.02,10.04,8.011,26.017,25.019,24]hexacosa-1(24),2,4(8),9,12,14(26),15,17(25),18-nonaen-23-one
CID 139236590
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1-hydroxy-6-nitrobenzimidazole;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The IUPAC name of 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (CID 122212017) is 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.
What is the SMILES notation for 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The canonical SMILES for 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is CC1(C)CC(=O)c2c(nc3ccc4ncn5c6ccc([N+](=O)[O-])cc6c2c3c45)C1.
What is the InChIKey of 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The InChIKey is XRQPDWDTPZSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-22(2)8-15-19(17(27)9-22)18-12-7-11(26(28)29)3-6-16(12)25-10-23-14-5-4-13(24-15)20(18)21(14)25/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one has a molecular weight of 384.40 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-19-nitro-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is sourced from PubChem (CID 122212017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).