12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene

C33H18FNO — CID 176729842

IUPAC12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene
SMILESFc1ccccc1-c1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1oc1ccccc12
InChIInChI=1S/C33H18FNO/c34-25-11-5-3-9-23(25)32-33-30(24-10-4-6-12-27(24)36-33)31-26(35-32)18-17-21-16-15-20-14-13-19-7-1-2-8-22(19)28(20)29(21)31/h1-18H
InChIKeyBYMLVGKIRKGEKH-UHFFFAOYSA-N
MW463.51 g/mol
LogP9.40
Rot. Bonds1

About 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene

12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene (PubChem CID 176729842) has the molecular formula C33H18FNO and a molecular weight of 463.51 g/mol. Its IUPAC name is 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene
PubChem CID176729842
Molecular FormulaC33H18FNO
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene
SMILESFc1ccccc1-c1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1oc1ccccc12
InChIInChI=1S/C33H18FNO/c34-25-11-5-3-9-23(25)32-33-30(24-10-4-6-12-27(24)36-33)31-26(35-32)18-17-21-16-15-20-14-13-19-7-1-2-8-22(19)28(20)29(21)31/h1-18H
InChIKeyBYMLVGKIRKGEKH-UHFFFAOYSA-N
XLogP9.40
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene (CID 176729842) is 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene is Fc1ccccc1-c1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1oc1ccccc12.
What is the InChIKey of 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene?
The InChIKey is BYMLVGKIRKGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18FNO/c34-25-11-5-3-9-23(25)32-33-30(24-10-4-6-12-27(24)36-33)31-26(35-32)18-17-21-16-15-20-14-13-19-7-1-2-8-22(19)28(20)29(21)31/h1-18H.
What are the key properties of 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene?
12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene has a molecular weight of 463.51 g/mol, XLogP of 9.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-fluorophenyl)-10-oxa-13-azaheptacyclo[15.12.0.02,14.03,11.04,9.020,29.023,28]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 176729842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).