4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide

C21H21N3O2 — CID 118868657

IUPAC4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1
InChIInChI=1S/C21H21N3O2/c25-21(22-26)15-7-5-14(6-8-15)11-24-18-4-2-1-3-17(18)20-16-9-10-23(12-16)13-19(20)24/h1-8,16,26H,9-13H2,(H,22,25)
InChIKeyFZZRVVJXMHNIMG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.11
Rot. Bonds3

About 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide

4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide (PubChem CID 118868657) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide.

Molecular Properties

Compound Name4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
PubChem CID118868657
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1
InChIInChI=1S/C21H21N3O2/c25-21(22-26)15-7-5-14(6-8-15)11-24-18-4-2-1-3-17(18)20-16-9-10-23(12-16)13-19(20)24/h1-8,16,26H,9-13H2,(H,22,25)
InChIKeyFZZRVVJXMHNIMG-UHFFFAOYSA-N
XLogP3.11
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide?
The IUPAC name of 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide (CID 118868657) is 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide.
What is the SMILES notation for 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide?
The canonical SMILES for 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1.
What is the InChIKey of 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide?
The InChIKey is FZZRVVJXMHNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(22-26)15-7-5-14(6-8-15)11-24-18-4-2-1-3-17(18)20-16-9-10-23(12-16)13-19(20)24/h1-8,16,26H,9-13H2,(H,22,25).
What are the key properties of 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide?
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide has a molecular weight of 347.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide is sourced from PubChem (CID 118868657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).