2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene

C25H25N3O2 — CID 143661755

IUPAC2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
SMILESC1=C2CC[C@@H]3CC23Cc2cnn(-c3ccccc3)c21.NC(=O)c1ccccc1CO
InChIInChI=1S/C17H16N2.C8H9NO2/c1-2-4-15(5-3-1)19-16-8-13-6-7-14-10-17(13,14)9-12(16)11-18-19;9-8(11)7-4-2-1-3-6(7)5-10/h1-5,8,11,14H,6-7,9-10H2;1-4,10H,5H2,(H2,9,11)/t14-,17?;/m1./s1
InChIKeyQGHCYJSTPUJSBG-JOZUQTIUSA-N
MW399.49 g/mol
LogP3.89
Rot. Bonds3

About 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene

2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene (PubChem CID 143661755) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene.

Molecular Properties

Compound Name2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
PubChem CID143661755
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
SMILESC1=C2CC[C@@H]3CC23Cc2cnn(-c3ccccc3)c21.NC(=O)c1ccccc1CO
InChIInChI=1S/C17H16N2.C8H9NO2/c1-2-4-15(5-3-1)19-16-8-13-6-7-14-10-17(13,14)9-12(16)11-18-19;9-8(11)7-4-2-1-3-6(7)5-10/h1-5,8,11,14H,6-7,9-10H2;1-4,10H,5H2,(H2,9,11)/t14-,17?;/m1./s1
InChIKeyQGHCYJSTPUJSBG-JOZUQTIUSA-N
XLogP3.89
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
CID 143661871
2-[2-[4a-cyclopropyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-5-fluoropyridine-3-carboxamide
CID 123802865
2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide
CID 52932845
2-[2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenyl]acetamide
CID 143674275
2-[2-[4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]pyridine-3-carboxamide
CID 75964928
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
CID 71452929
2-[5-(hydroxymethyl)-4a-methyl-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-1-pyridin-3-ylethanol
CID 75301698
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
CID 142819548
2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide
CID 52933069
2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid
CID 86669844
5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819412
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The IUPAC name of 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene (CID 143661755) is 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene.
What is the SMILES notation for 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The canonical SMILES for 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene is C1=C2CC[C@@H]3CC23Cc2cnn(-c3ccccc3)c21.NC(=O)c1ccccc1CO.
What is the InChIKey of 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
The InChIKey is QGHCYJSTPUJSBG-JOZUQTIUSA-N. The full InChI is InChI=1S/C17H16N2.C8H9NO2/c1-2-4-15(5-3-1)19-16-8-13-6-7-14-10-17(13,14)9-12(16)11-18-19;9-8(11)7-4-2-1-3-6(7)5-10/h1-5,8,11,14H,6-7,9-10H2;1-4,10H,5H2,(H2,9,11)/t14-,17?;/m1./s1.
What are the key properties of 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene?
2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene has a molecular weight of 399.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)benzamide;(12R)-6-phenyl-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene is sourced from PubChem (CID 143661755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).