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

C21H27N7O2 — CID 163294565

IUPAC1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
SMILESO=C(N1CCCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C21H27N7O2/c29-19-5-2-1-4-16(19)17-12-18-20(25-24-17)23-13-15-14-27(10-11-28(15)18)21(30)26-8-3-6-22-7-9-26/h1-2,4-5,12,15,22,29H,3,6-11,13-14H2,(H,23,25)/t15-/m0/s1
InChIKeyBLEDKVAIECYDAP-HNNXBMFYSA-N
MW409.49 g/mol
LogP1.18
Rot. Bonds1

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

1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone (PubChem CID 163294565) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
PubChem CID163294565
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
SMILESO=C(N1CCCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1
InChIInChI=1S/C21H27N7O2/c29-19-5-2-1-4-16(19)17-12-18-20(25-24-17)23-13-15-14-27(10-11-28(15)18)21(30)26-8-3-6-22-7-9-26/h1-2,4-5,12,15,22,29H,3,6-11,13-14H2,(H,23,25)/t15-/m0/s1
InChIKeyBLEDKVAIECYDAP-HNNXBMFYSA-N
XLogP1.18
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4-aminopiperidin-1-yl)-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 163294398
[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[(3S)-piperidin-3-yl]methanone
CID 166459952
4-(2-hydroxyphenyl)-N-piperidin-4-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxamide
CID 167063587
2-[12-(5-piperidin-4-ylpyrimidin-2-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613706
2-[(10S)-12-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284571
2-[(10S)-12-[(3-methylpiperidin-4-yl)methyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167401087
2-[12-[2-(1,3-dioxolan-2-yl)ethyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 162711849
[(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
2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599
2-spiro[1,5,6,8-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12,3'-azetidine]-4-ylphenol
CID 156562291
2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 163294523
3-[5-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163294386

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone (CID 163294565) is 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone is O=C(N1CCCNCC1)N1CCN2c3cc(-c4ccccc4O)nnc3NC[C@H]2C1.
What is the InChIKey of 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
The InChIKey is BLEDKVAIECYDAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N7O2/c29-19-5-2-1-4-16(19)17-12-18-20(25-24-17)23-13-15-14-27(10-11-28(15)18)21(30)26-8-3-6-22-7-9-26/h1-2,4-5,12,15,22,29H,3,6-11,13-14H2,(H,23,25)/t15-/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone?
1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 163294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).