N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C18H14ClN5O — CID 50800717

IUPACN-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESClc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)c1
InChIInChI=1S/C18H14ClN5O/c19-11-4-1-5-12(10-11)20-17-13-6-2-7-14(13)21-18-22-16(23-24(17)18)15-8-3-9-25-15/h1,3-5,8-10,20H,2,6-7H2
InChIKeySITZVOLUUXANOV-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.27
Rot. Bonds3

About N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800717) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800717
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC NameN-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESClc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)c1
InChIInChI=1S/C18H14ClN5O/c19-11-4-1-5-12(10-11)20-17-13-6-2-7-14(13)21-18-22-16(23-24(17)18)15-8-3-9-25-15/h1,3-5,8-10,20H,2,6-7H2
InChIKeySITZVOLUUXANOV-UHFFFAOYSA-N
XLogP4.27
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800702
N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800850
N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800870
11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800649
N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800760
11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50801597
11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800598
2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid
CID 94673371
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 50800334
N-(furan-2-ylmethyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800736
2-(furan-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62203023
N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 645556

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800717) is N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Clc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)c1.
What is the InChIKey of N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is SITZVOLUUXANOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-11-4-1-5-12(10-11)20-17-13-6-2-7-14(13)21-18-22-16(23-24(17)18)15-8-3-9-25-15/h1,3-5,8-10,20H,2,6-7H2.
What are the key properties of N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 351.80 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).