10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one

C26H15BrN2O — CID 6618337

IUPAC10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one
SMILESO=C1c2ccccc2-c2c3cc(Br)ccc3nc3c(Nc4ccccc4)ccc1c23
InChIInChI=1S/C26H15BrN2O/c27-15-10-12-21-20(14-15)23-17-8-4-5-9-18(17)26(30)19-11-13-22(25(29-21)24(19)23)28-16-6-2-1-3-7-16/h1-14,28H
InChIKeyGMZVGNGNHUQDOV-UHFFFAOYSA-N
MW451.32 g/mol
LogP7.11
Rot. Bonds2

About 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one

10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one (PubChem CID 6618337) has the molecular formula C26H15BrN2O and a molecular weight of 451.32 g/mol. Its IUPAC name is 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one.

Molecular Properties

Compound Name10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one
PubChem CID6618337
Molecular FormulaC26H15BrN2O
Molecular Weight451.32 g/mol
Exact Mass450.04
IUPAC Name10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one
SMILESO=C1c2ccccc2-c2c3cc(Br)ccc3nc3c(Nc4ccccc4)ccc1c23
InChIInChI=1S/C26H15BrN2O/c27-15-10-12-21-20(14-15)23-17-8-4-5-9-18(17)26(30)19-11-13-22(25(29-21)24(19)23)28-16-6-2-1-3-7-16/h1-14,28H
InChIKeyGMZVGNGNHUQDOV-UHFFFAOYSA-N
XLogP7.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one?
The IUPAC name of 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one (CID 6618337) is 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one.
What is the SMILES notation for 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one?
The canonical SMILES for 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one is O=C1c2ccccc2-c2c3cc(Br)ccc3nc3c(Nc4ccccc4)ccc1c23.
What is the InChIKey of 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one?
The InChIKey is GMZVGNGNHUQDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN2O/c27-15-10-12-21-20(14-15)23-17-8-4-5-9-18(17)26(30)19-11-13-22(25(29-21)24(19)23)28-16-6-2-1-3-7-16/h1-14,28H.
What are the key properties of 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one?
10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one has a molecular weight of 451.32 g/mol, XLogP of 7.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-anilino-4-bromo-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1,3,5,7,9,11,13(21),15,17,19-decaen-14-one is sourced from PubChem (CID 6618337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).