N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

C36H26FN3 — CID 70886021

IUPACN-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
SMILESCC1(C)c2ccccc2-n2c3ccc(N(c4ccc(F)cc4)c4nccc5ccccc45)cc3c3cccc1c32
InChIInChI=1S/C36H26FN3/c1-36(2)30-11-5-6-13-33(30)40-32-19-18-26(22-29(32)28-10-7-12-31(36)34(28)40)39(25-16-14-24(37)15-17-25)35-27-9-4-3-8-23(27)20-21-38-35/h3-22H,1-2H3
InChIKeyMJTHJOADQQQSBV-UHFFFAOYSA-N
MW519.62 g/mol
LogP9.58
Rot. Bonds3

About N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine

N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (PubChem CID 70886021) has the molecular formula C36H26FN3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
PubChem CID70886021
Molecular FormulaC36H26FN3
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC NameN-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
SMILESCC1(C)c2ccccc2-n2c3ccc(N(c4ccc(F)cc4)c4nccc5ccccc45)cc3c3cccc1c32
InChIInChI=1S/C36H26FN3/c1-36(2)30-11-5-6-13-33(30)40-32-19-18-26(22-29(32)28-10-7-12-31(36)34(28)40)39(25-16-14-24(37)15-17-25)35-27-9-4-3-8-23(27)20-21-38-35/h3-22H,1-2H3
InChIKeyMJTHJOADQQQSBV-UHFFFAOYSA-N
XLogP9.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?
The IUPAC name of N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine (CID 70886021) is N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is CC1(C)c2ccccc2-n2c3ccc(N(c4ccc(F)cc4)c4nccc5ccccc45)cc3c3cccc1c32.
What is the InChIKey of N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?
The InChIKey is MJTHJOADQQQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN3/c1-36(2)30-11-5-6-13-33(30)40-32-19-18-26(22-29(32)28-10-7-12-31(36)34(28)40)39(25-16-14-24(37)15-17-25)35-27-9-4-3-8-23(27)20-21-38-35/h3-22H,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine?
N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine has a molecular weight of 519.62 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-isoquinolin-1-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine is sourced from PubChem (CID 70886021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).