4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

C21H22N4O — CID 167747940

IUPAC4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESc1ccc(-c2ccccc2OCc2nnc3n2CC2CCC(C3)N2)cc1
InChIInChI=1S/C21H22N4O/c1-2-6-15(7-3-1)18-8-4-5-9-19(18)26-14-21-24-23-20-12-16-10-11-17(22-16)13-25(20)21/h1-9,16-17,22H,10-14H2
InChIKeyHJWZWSXSNWHYMB-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.20
Rot. Bonds4

About 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 167747940) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID167747940
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESc1ccc(-c2ccccc2OCc2nnc3n2CC2CCC(C3)N2)cc1
InChIInChI=1S/C21H22N4O/c1-2-6-15(7-3-1)18-8-4-5-9-19(18)26-14-21-24-23-20-12-16-10-11-17(22-16)13-25(20)21/h1-9,16-17,22H,10-14H2
InChIKeyHJWZWSXSNWHYMB-UHFFFAOYSA-N
XLogP3.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 152523562
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CID 107078778
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
1-iodo-4-[(2-phenylphenoxy)methyl]benzene
CID 65489526
(2S)-2-[(2-phenylphenoxy)methyl]pyrrolidine
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CID 7745595
2-(oxan-2-yl)-5-[(2-phenylphenoxy)methyl]-1,3,4-oxadiazole
CID 126817969
2,6-dimethyl-4-[3-(2-phenylphenoxy)propyl]morpholine
CID 2935512
3-phenyl-5-[(2-phenylphenoxy)methyl]-1,2,4-oxadiazole
CID 4795932
4-[(2-phenylphenoxy)methyl]pyridin-2-amine
CID 62464761
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
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CID 117067574

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 167747940) is 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is c1ccc(-c2ccccc2OCc2nnc3n2CC2CCC(C3)N2)cc1.
What is the InChIKey of 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is HJWZWSXSNWHYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-6-15(7-3-1)18-8-4-5-9-19(18)26-14-21-24-23-20-12-16-10-11-17(22-16)13-25(20)21/h1-9,16-17,22H,10-14H2.
What are the key properties of 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 346.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylphenoxy)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 167747940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).