6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol

C30H39FN4O4 — CID 170705636

IUPAC6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol
SMILESCOC(OC)C1CCN(c2ccc(C3(O)CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1
InChIInChI=1S/C30H39FN4O4/c1-37-29(38-2)20-13-16-34(17-14-20)25-12-9-21(19-32-25)30(36)15-5-3-7-22-23(30)10-11-24-27(22)28(31)33-35(24)26-8-4-6-18-39-26/h9-12,19-20,26,29,36H,3-8,13-18H2,1-2H3
InChIKeyHCWCSRFTOMIBFA-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.07
Rot. Bonds6

About 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol

6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol (PubChem CID 170705636) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol.

Molecular Properties

Compound Name6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol
PubChem CID170705636
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Name6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol
SMILESCOC(OC)C1CCN(c2ccc(C3(O)CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1
InChIInChI=1S/C30H39FN4O4/c1-37-29(38-2)20-13-16-34(17-14-20)25-12-9-21(19-32-25)30(36)15-5-3-7-22-23(30)10-11-24-27(22)28(31)33-35(24)26-8-4-6-18-39-26/h9-12,19-20,26,29,36H,3-8,13-18H2,1-2H3
InChIKeyHCWCSRFTOMIBFA-UHFFFAOYSA-N
XLogP5.07
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-[5-[4-(dimethoxymethyl)piperidin-1-yl]pyrazin-2-yl]-1-fluoro-3-(oxan-2-yl)-9,10-dihydro-8H-cyclohepta[e]indazole
CID 170705610
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
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
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-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
CID 176705444
methyl 3-bromo-1-(oxan-2-yl)indazole-4-carboxylate
CID 72698240
4-fluoro-3-iodo-1-(oxan-2-yl)indazol-5-ol
CID 169101675
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
(1R)-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethanol
CID 100670630
4-[2-methyl-6-[4-methyl-1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]-3H-pyridazin-4-yl]morpholine
CID 176847739

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol?
The IUPAC name of 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) is 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol.
What is the SMILES notation for 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol?
The canonical SMILES for 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol is COC(OC)C1CCN(c2ccc(C3(O)CCCCc4c3ccc3c4c(F)nn3C3CCCCO3)cn2)CC1.
What is the InChIKey of 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol?
The InChIKey is HCWCSRFTOMIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-37-29(38-2)20-13-16-34(17-14-20)25-12-9-21(19-32-25)30(36)15-5-3-7-22-23(30)10-11-24-27(22)28(31)33-35(24)26-8-4-6-18-39-26/h9-12,19-20,26,29,36H,3-8,13-18H2,1-2H3.
What are the key properties of 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol?
6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol has a molecular weight of 538.66 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]-1-fluoro-3-(oxan-2-yl)-7,8,9,10-tetrahydrocyclohepta[e]indazol-6-ol is sourced from PubChem (CID 170705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).