7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid

C21H15ClN2O2 — CID 56934261

IUPAC7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C21H15ClN2O2/c22-11-8-9-17-15(10-11)12-5-3-6-14-18(21(25)26)13-4-1-2-7-16(13)23-20(14)19(12)24-17/h1-2,4,7-10,24H,3,5-6H2,(H,25,26)
InChIKeyNMWDRLQKWOSTDZ-UHFFFAOYSA-N
MW362.82 g/mol
LogP5.22
Rot. Bonds1

About 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid

7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid (PubChem CID 56934261) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid
PubChem CID56934261
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C21H15ClN2O2/c22-11-8-9-17-15(10-11)12-5-3-6-14-18(21(25)26)13-4-1-2-7-16(13)23-20(14)19(12)24-17/h1-2,4,7-10,24H,3,5-6H2,(H,25,26)
InChIKeyNMWDRLQKWOSTDZ-UHFFFAOYSA-N
XLogP5.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid with MolForge

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Related Compounds

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4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid?
The IUPAC name of 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid (CID 56934261) is 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid.
What is the SMILES notation for 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid?
The canonical SMILES for 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)-c1[nH]c3ccc(Cl)cc3c1CCC2.
What is the InChIKey of 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid?
The InChIKey is NMWDRLQKWOSTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c22-11-8-9-17-15(10-11)12-5-3-6-14-18(21(25)26)13-4-1-2-7-16(13)23-20(14)19(12)24-17/h1-2,4,7-10,24H,3,5-6H2,(H,25,26).
What are the key properties of 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid?
7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 5.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,22-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(22),2(10),4(9),5,7,14,16,18,20-nonaene-15-carboxylic acid is sourced from PubChem (CID 56934261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).