[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone

C23H28FN5O3 — CID 170336776

IUPAC[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(CO)CC1)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@H]2C1
InChIInChI=1S/C23H28FN5O3/c24-18-3-1-2-17(21(18)31)19-10-20-22(27-26-19)25-11-16-12-28(8-9-29(16)20)23(32)15-6-4-14(13-30)5-7-15/h1-3,10,14-16,30-31H,4-9,11-13H2,(H,25,27)/t14?,15?,16-/m0/s1
InChIKeyWERAUPJAVQLHBK-GPANFISMSA-N
MW441.51 g/mol
LogP2.23
Rot. Bonds3

About [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone

[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone (PubChem CID 170336776) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
PubChem CID170336776
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(CO)CC1)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@H]2C1
InChIInChI=1S/C23H28FN5O3/c24-18-3-1-2-17(21(18)31)19-10-20-22(27-26-19)25-11-16-12-28(8-9-29(16)20)23(32)15-6-4-14(13-30)5-7-15/h1-3,10,14-16,30-31H,4-9,11-13H2,(H,25,27)/t14?,15?,16-/m0/s1
InChIKeyWERAUPJAVQLHBK-GPANFISMSA-N
XLogP2.23
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The IUPAC name of [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone (CID 170336776) is [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone.
What is the SMILES notation for [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The canonical SMILES for [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone is O=C(C1CCC(CO)CC1)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@H]2C1.
What is the InChIKey of [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
The InChIKey is WERAUPJAVQLHBK-GPANFISMSA-N. The full InChI is InChI=1S/C23H28FN5O3/c24-18-3-1-2-17(21(18)31)19-10-20-22(27-26-19)25-11-16-12-28(8-9-29(16)20)23(32)15-6-4-14(13-30)5-7-15/h1-3,10,14-16,30-31H,4-9,11-13H2,(H,25,27)/t14?,15?,16-/m0/s1.
What are the key properties of [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone?
[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone has a molecular weight of 441.51 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone is sourced from PubChem (CID 170336776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).