7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene

C30H12F2N4 — CID 161423702

IUPAC7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene
SMILESFc1ccc(F)c2cc3nc4c(nc3cc12)-c1ccc2c3c(ccc-4c13)-c1nc3ccccc3nc1-2
InChIInChI=1S/C30H12F2N4/c31-19-9-10-20(32)18-12-24-23(11-17(18)19)35-29-15-7-5-13-25-14(6-8-16(26(15)25)30(29)36-24)28-27(13)33-21-3-1-2-4-22(21)34-28/h1-12H
InChIKeyVXBPHFCDHOEHBN-UHFFFAOYSA-N
MW466.45 g/mol
LogP7.45
Rot. Bonds

About 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene

7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene (PubChem CID 161423702) has the molecular formula C30H12F2N4 and a molecular weight of 466.45 g/mol. Its IUPAC name is 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene.

Molecular Properties

Compound Name7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene
PubChem CID161423702
Molecular FormulaC30H12F2N4
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene
SMILESFc1ccc(F)c2cc3nc4c(nc3cc12)-c1ccc2c3c(ccc-4c13)-c1nc3ccccc3nc1-2
InChIInChI=1S/C30H12F2N4/c31-19-9-10-20(32)18-12-24-23(11-17(18)19)35-29-15-7-5-13-25-14(6-8-16(26(15)25)30(29)36-24)28-27(13)33-21-3-1-2-4-22(21)34-28/h1-12H
InChIKeyVXBPHFCDHOEHBN-UHFFFAOYSA-N
XLogP7.45
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene 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 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene?
The IUPAC name of 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene (CID 161423702) is 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene.
What is the SMILES notation for 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene?
The canonical SMILES for 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene is Fc1ccc(F)c2cc3nc4c(nc3cc12)-c1ccc2c3c(ccc-4c13)-c1nc3ccccc3nc1-2.
What is the InChIKey of 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene?
The InChIKey is VXBPHFCDHOEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F2N4/c31-19-9-10-20(32)18-12-24-23(11-17(18)19)35-29-15-7-5-13-25-14(6-8-16(26(15)25)30(29)36-24)28-27(13)33-21-3-1-2-4-22(21)34-28/h1-12H.
What are the key properties of 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene?
7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene has a molecular weight of 466.45 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-difluoro-3,14,21,28-tetrazanonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31-heptadecaene is sourced from PubChem (CID 161423702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).