N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

C22H15ClFN5O — CID 11524582

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1
InChIInChI=1S/C22H15ClFN5O/c23-17-11-16(7-8-19(17)30-12-14-4-3-5-15(24)10-14)27-21-20-18-6-1-2-9-29(18)28-22(20)26-13-25-21/h1-11,13H,12H2,(H,25,26,27,28)
InChIKeyXYKNCRFMAKMJKI-UHFFFAOYSA-N
MW419.85 g/mol
LogP5.39
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (PubChem CID 11524582) has the molecular formula C22H15ClFN5O and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
PubChem CID11524582
Molecular FormulaC22H15ClFN5O
Molecular Weight419.85 g/mol
Exact Mass419.09
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1
InChIInChI=1S/C22H15ClFN5O/c23-17-11-16(7-8-19(17)30-12-14-4-3-5-15(24)10-14)27-21-20-18-6-1-2-9-29(18)28-22(20)26-13-25-21/h1-11,13H,12H2,(H,25,26,27,28)
InChIKeyXYKNCRFMAKMJKI-UHFFFAOYSA-N
XLogP5.39
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.85
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640226
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-morpholin-4-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11619972
1-(2-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
CID 11620487
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11634645
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(3-morpholin-4-ylpropoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11663284
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162667731
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(oxazepan-2-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 44455194
5-((4-aminopiperidin-1-yl)methyl)-N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11178756
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11518627
5-{[6-(aminomethyl)-2-pyridinyl]ethynyl}-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl)-4-pyrimidinamine
CID 11525434

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (CID 11524582) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is Fc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The InChIKey is XYKNCRFMAKMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O/c23-17-11-16(7-8-19(17)30-12-14-4-3-5-15(24)10-14)27-21-20-18-6-1-2-9-29(18)28-22(20)26-13-25-21/h1-11,13H,12H2,(H,25,26,27,28).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine has a molecular weight of 419.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is sourced from PubChem (CID 11524582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).