13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid

C20H23N3O4 — CID 71285082

IUPAC13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
SMILESO=C(O)c1c(O)c2c([nH]c1=O)-c1ccc(N3CCCNCC3)cc1CCC2
InChIInChI=1S/C20H23N3O4/c24-18-15-4-1-3-12-11-13(23-9-2-7-21-8-10-23)5-6-14(12)17(15)22-19(25)16(18)20(26)27/h5-6,11,21H,1-4,7-10H2,(H,26,27)(H2,22,24,25)
InChIKeyYQHOVRXQRDULAS-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.73
Rot. Bonds2

About 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid

13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid (PubChem CID 71285082) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
PubChem CID71285082
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
SMILESO=C(O)c1c(O)c2c([nH]c1=O)-c1ccc(N3CCCNCC3)cc1CCC2
InChIInChI=1S/C20H23N3O4/c24-18-15-4-1-3-12-11-13(23-9-2-7-21-8-10-23)5-6-14(12)17(15)22-19(25)16(18)20(26)27/h5-6,11,21H,1-4,7-10H2,(H,26,27)(H2,22,24,25)
InChIKeyYQHOVRXQRDULAS-UHFFFAOYSA-N
XLogP1.73
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The IUPAC name of 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid (CID 71285082) is 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid.
What is the SMILES notation for 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The canonical SMILES for 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid is O=C(O)c1c(O)c2c([nH]c1=O)-c1ccc(N3CCCNCC3)cc1CCC2.
What is the InChIKey of 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
The InChIKey is YQHOVRXQRDULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-18-15-4-1-3-12-11-13(23-9-2-7-21-8-10-23)5-6-14(12)17(15)22-19(25)16(18)20(26)27/h5-6,11,21H,1-4,7-10H2,(H,26,27)(H2,22,24,25).
What are the key properties of 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid?
13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid is sourced from PubChem (CID 71285082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).