6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole

C29H36FN5O3 — CID 170705610

IUPAC6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOC(OC)C1CCN(c2cnc(C3=CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1
InChIInChI=1S/C29H36FN5O3/c1-36-29(37-2)19-12-14-34(15-13-19)25-18-31-23(17-32-25)21-7-3-4-8-22-20(21)10-11-24-27(22)28(30)33-35(24)26-9-5-6-16-38-26/h7,10-11,17-19,26,29H,3-6,8-9,12-16H2,1-2H3
InChIKeyYWIYYXRFYXMZIF-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.27
Rot. Bonds6

About 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole

6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole (PubChem CID 170705610) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole.

Molecular Properties

Compound Name6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole
PubChem CID170705610
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOC(OC)C1CCN(c2cnc(C3=CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1
InChIInChI=1S/C29H36FN5O3/c1-36-29(37-2)19-12-14-34(15-13-19)25-18-31-23(17-32-25)21-7-3-4-8-22-20(21)10-11-24-27(22)28(30)33-35(24)26-9-5-6-16-38-26/h7,10-11,17-19,26,29H,3-6,8-9,12-16H2,1-2H3
InChIKeyYWIYYXRFYXMZIF-UHFFFAOYSA-N
XLogP5.27
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol
CID 170705636
6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole
CID 170705867
1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
CID 169008744
6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
CID 170705779
3-bromo-4-methoxy-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228857
methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
CID 168931532
5-ethoxy-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
CID 130360539
5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-(2H-triazol-4-yl)indazole
CID 170648947
ethane;4-fluoro-3-methyl-1-(oxan-2-yl)indazole
CID 144574984
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 154620217
6-bromo-5-fluoro-1-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,5-a]pyridine
CID 164594560
3-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]-5-pyridin-4-yl-1,2,4-oxadiazole
CID 170649059

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The IUPAC name of 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole (CID 170705610) is 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole.
What is the SMILES notation for 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The canonical SMILES for 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole is COC(OC)C1CCN(c2cnc(C3=CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1.
What is the InChIKey of 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The InChIKey is YWIYYXRFYXMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-36-29(37-2)19-12-14-34(15-13-19)25-18-31-23(17-32-25)21-7-3-4-8-22-20(21)10-11-24-27(22)28(30)33-35(24)26-9-5-6-16-38-26/h7,10-11,17-19,26,29H,3-6,8-9,12-16H2,1-2H3.
What are the key properties of 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole?
6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole has a molecular weight of 521.64 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole is sourced from PubChem (CID 170705610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).