N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

C22H22FN5O — CID 23603004

IUPACN-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)Nc3cccc(F)c3)c(C)nc21
InChIInChI=1S/C22H22FN5O/c1-12-10-13(2)24-21-20(12)22-25-14(3)18(15(4)28(22)27-21)8-9-19(29)26-17-7-5-6-16(23)11-17/h5-7,10-11H,8-9H2,1-4H3,(H,26,29)
InChIKeyPFBIHEOTGFIFQD-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.22
Rot. Bonds4

About N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (PubChem CID 23603004) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
PubChem CID23603004
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)Nc3cccc(F)c3)c(C)nc21
InChIInChI=1S/C22H22FN5O/c1-12-10-13(2)24-21-20(12)22-25-14(3)18(15(4)28(22)27-21)8-9-19(29)26-17-7-5-6-16(23)11-17/h5-7,10-11H,8-9H2,1-4H3,(H,26,29)
InChIKeyPFBIHEOTGFIFQD-UHFFFAOYSA-N
XLogP4.22
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The IUPAC name of N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (CID 23603004) is N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The canonical SMILES for N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)Nc3cccc(F)c3)c(C)nc21.
What is the InChIKey of N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The InChIKey is PFBIHEOTGFIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-12-10-13(2)24-21-20(12)22-25-14(3)18(15(4)28(22)27-21)8-9-19(29)26-17-7-5-6-16(23)11-17/h5-7,10-11H,8-9H2,1-4H3,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide has a molecular weight of 391.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is sourced from PubChem (CID 23603004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).