N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine

C32H26FN3 — CID 70885985

IUPACN-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine
SMILESCC1(C)C2=C3C(CC=C2)c2cc(N(c4ccc(F)cc4)c4ccccn4)ccc2N3c2ccccc21
InChIInChI=1S/C32H26FN3/c1-32(2)26-9-3-4-11-29(26)36-28-18-17-23(20-25(28)24-8-7-10-27(32)31(24)36)35(30-12-5-6-19-34-30)22-15-13-21(33)14-16-22/h3-7,9-20,24H,8H2,1-2H3
InChIKeyCXWGFCFJUIHXSO-UHFFFAOYSA-N
MW471.58 g/mol
LogP8.43
Rot. Bonds3

About N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine

N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine (PubChem CID 70885985) has the molecular formula C32H26FN3 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine
PubChem CID70885985
Molecular FormulaC32H26FN3
Molecular Weight471.58 g/mol
Exact Mass471.21
IUPAC NameN-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine
SMILESCC1(C)C2=C3C(CC=C2)c2cc(N(c4ccc(F)cc4)c4ccccn4)ccc2N3c2ccccc21
InChIInChI=1S/C32H26FN3/c1-32(2)26-9-3-4-11-29(26)36-28-18-17-23(20-25(28)24-8-7-10-27(32)31(24)36)35(30-12-5-6-19-34-30)22-15-13-21(33)14-16-22/h3-7,9-20,24H,8H2,1-2H3
InChIKeyCXWGFCFJUIHXSO-UHFFFAOYSA-N
XLogP8.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine?
The IUPAC name of N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine (CID 70885985) is N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine is CC1(C)C2=C3C(CC=C2)c2cc(N(c4ccc(F)cc4)c4ccccn4)ccc2N3c2ccccc21.
What is the InChIKey of N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine?
The InChIKey is CXWGFCFJUIHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3/c1-32(2)26-9-3-4-11-29(26)36-28-18-17-23(20-25(28)24-8-7-10-27(32)31(24)36)35(30-12-5-6-19-34-30)22-15-13-21(33)14-16-22/h3-7,9-20,24H,8H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine?
N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine has a molecular weight of 471.58 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-13,13-dimethyl-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaen-5-amine is sourced from PubChem (CID 70885985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).