12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one

C26H14FNO — CID 102049313

IUPAC12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one
SMILESO=C1c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C26H14FNO/c27-17-12-9-16(10-13-17)22-21-14-11-15-5-1-2-6-18(15)24(21)28-25-19-7-3-4-8-20(19)26(29)23(22)25/h1-14H
InChIKeyXMKFFMPPJMQKFJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP6.41
Rot. Bonds1

About 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one

12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one (PubChem CID 102049313) has the molecular formula C26H14FNO and a molecular weight of 375.40 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one
PubChem CID102049313
Molecular FormulaC26H14FNO
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one
SMILESO=C1c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C26H14FNO/c27-17-12-9-16(10-13-17)22-21-14-11-15-5-1-2-6-18(15)24(21)28-25-19-7-3-4-8-20(19)26(29)23(22)25/h1-14H
InChIKeyXMKFFMPPJMQKFJ-UHFFFAOYSA-N
XLogP6.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one?
The IUPAC name of 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one (CID 102049313) is 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one.
What is the SMILES notation for 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one?
The canonical SMILES for 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one is O=C1c2ccccc2-c2nc3c(ccc4ccccc43)c(-c3ccc(F)cc3)c21.
What is the InChIKey of 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one?
The InChIKey is XMKFFMPPJMQKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14FNO/c27-17-12-9-16(10-13-17)22-21-14-11-15-5-1-2-6-18(15)24(21)28-25-19-7-3-4-8-20(19)26(29)23(22)25/h1-14H.
What are the key properties of 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one?
12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one has a molecular weight of 375.40 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-one is sourced from PubChem (CID 102049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).