18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

C18H9N3O4 — CID 166642637

IUPAC18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3c([N+](=O)[O-])c(O)cc(c32)c2nc3ccccc3n12
InChIInChI=1S/C18H9N3O4/c22-14-8-11-15-9(16(14)21(24)25)4-3-5-10(15)18(23)20-13-7-2-1-6-12(13)19-17(11)20/h1-8,22H
InChIKeyRDNQPAWXXJDVPO-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.21
Rot. Bonds1

About 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (PubChem CID 166642637) has the molecular formula C18H9N3O4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
PubChem CID166642637
Molecular FormulaC18H9N3O4
Molecular Weight331.29 g/mol
Exact Mass331.06
IUPAC Name18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3c([N+](=O)[O-])c(O)cc(c32)c2nc3ccccc3n12
InChIInChI=1S/C18H9N3O4/c22-14-8-11-15-9(16(14)21(24)25)4-3-5-10(15)18(23)20-13-7-2-1-6-12(13)19-17(11)20/h1-8,22H
InChIKeyRDNQPAWXXJDVPO-UHFFFAOYSA-N
XLogP3.21
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}

Analyze 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one with MolForge

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Related Compounds

17-amino-18-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 818905
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090
6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 759426
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 4573552
9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 118198067
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (CID 166642637) is 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is O=c1c2cccc3c([N+](=O)[O-])c(O)cc(c32)c2nc3ccccc3n12.
What is the InChIKey of 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The InChIKey is RDNQPAWXXJDVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O4/c22-14-8-11-15-9(16(14)21(24)25)4-3-5-10(15)18(23)20-13-7-2-1-6-12(13)19-17(11)20/h1-8,22H.
What are the key properties of 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one has a molecular weight of 331.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-17-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 166642637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).