7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C19H16N4O4 — CID 178153750

IUPAC7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc([N+](=O)[O-])cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIInChI=1S/C19H16N4O4/c1-21-16-5-2-10(23(26)27)8-14(16)19(25)22-7-6-12-13-9-11(24)3-4-15(13)20-17(12)18(21)22/h2-5,8-9,18,20,24H,6-7H2,1H3
InChIKeyAZPNVWRBIHUZKO-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.93
Rot. Bonds1

About 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 178153750) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID178153750
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc([N+](=O)[O-])cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIInChI=1S/C19H16N4O4/c1-21-16-5-2-10(23(26)27)8-14(16)19(25)22-7-6-12-13-9-11(24)3-4-15(13)20-17(12)18(21)22/h2-5,8-9,18,20,24H,6-7H2,1H3
InChIKeyAZPNVWRBIHUZKO-UHFFFAOYSA-N
XLogP2.93
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one with MolForge

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Related Compounds

4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
CID 170561065
4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
CID 164621620
1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 45097462
16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967936
(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 129373176
16-fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967934
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 68823981
16,18-dichloro-7-hydroxy-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 86293924
2-methyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 145496012
(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 71519501
1-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The IUPAC name of 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 178153750) is 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The canonical SMILES for 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is CN1c2ccc([N+](=O)[O-])cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21.
What is the InChIKey of 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The InChIKey is AZPNVWRBIHUZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-21-16-5-2-10(23(26)27)8-14(16)19(25)22-7-6-12-13-9-11(24)3-4-15(13)20-17(12)18(21)22/h2-5,8-9,18,20,24H,6-7H2,1H3.
What are the key properties of 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 364.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-21-methyl-17-nitro-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 178153750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).