11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

C24H15FN4O — CID 4907055

IUPAC11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCn1c2ccccc2c(=O)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21
InChIInChI=1S/C24H15FN4O/c1-28-18-8-4-2-6-16(18)21(30)20-23(28)27-22(14-10-12-15(25)13-11-14)29-19-9-5-3-7-17(19)26-24(20)29/h2-13H,1H3
InChIKeyNVZRWIFOFJRMSF-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.69
Rot. Bonds1

About 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (PubChem CID 4907055) has the molecular formula C24H15FN4O and a molecular weight of 394.41 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
PubChem CID4907055
Molecular FormulaC24H15FN4O
Molecular Weight394.41 g/mol
Exact Mass394.12
IUPAC Name11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCn1c2ccccc2c(=O)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21
InChIInChI=1S/C24H15FN4O/c1-28-18-8-4-2-6-16(18)21(30)20-23(28)27-22(14-10-12-15(25)13-11-14)29-19-9-5-3-7-17(19)26-24(20)29/h2-13H,1H3
InChIKeyNVZRWIFOFJRMSF-UHFFFAOYSA-N
XLogP4.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The IUPAC name of 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (CID 4907055) is 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The canonical SMILES for 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is Cn1c2ccccc2c(=O)c2c1nc(-c1ccc(F)cc1)n1c3ccccc3nc21.
What is the InChIKey of 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The InChIKey is NVZRWIFOFJRMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O/c1-28-18-8-4-2-6-16(18)21(30)20-23(28)27-22(14-10-12-15(25)13-11-14)29-19-9-5-3-7-17(19)26-24(20)29/h2-13H,1H3.
What are the key properties of 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one has a molecular weight of 394.41 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 4907055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).