5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde

C27H29F2N3O3 — CID 174605597

IUPAC5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
SMILESO=CC1C=Cc2ccc(F)c3c2N1CC3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1
InChIInChI=1S/C27H29F2N3O3/c28-22-5-2-17-1-4-21(16-33)32-15-19(24(22)26(17)32)14-31-9-7-20(8-10-31)30-13-18-3-6-23-27(25(18)29)35-12-11-34-23/h1-6,16,19-21,30H,7-15H2
InChIKeyXAEPVYIXMGLWCZ-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.49
Rot. Bonds6

About 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde

5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde (PubChem CID 174605597) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
PubChem CID174605597
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde
SMILESO=CC1C=Cc2ccc(F)c3c2N1CC3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1
InChIInChI=1S/C27H29F2N3O3/c28-22-5-2-17-1-4-21(16-33)32-15-19(24(22)26(17)32)14-31-9-7-20(8-10-31)30-13-18-3-6-23-27(25(18)29)35-12-11-34-23/h1-6,16,19-21,30H,7-15H2
InChIKeyXAEPVYIXMGLWCZ-UHFFFAOYSA-N
XLogP3.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde with MolForge

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Related Compounds

(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
CID 68556054
3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100466
6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 74340551
6-[[[1-[(5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24856532
(3R)-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872164
4-chloro-3-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-7-[(Z)-prop-1-enyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carbaldehyde
CID 89320401
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
N-[(2,3,4-trifluorophenyl)methyl]cyclopropanamine
CID 63969871
3-[[4-(5,6-dihydrofuro[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891350
10-[(4-aminopiperidin-1-yl)methyl]-8-fluoro-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 68555751
1-(2-aminoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
CID 117044801

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The IUPAC name of 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde (CID 174605597) is 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde.
What is the SMILES notation for 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The canonical SMILES for 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde is O=CC1C=Cc2ccc(F)c3c2N1CC3CN1CCC(NCc2ccc3c(c2F)OCCO3)CC1.
What is the InChIKey of 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
The InChIKey is XAEPVYIXMGLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c28-22-5-2-17-1-4-21(16-33)32-15-19(24(22)26(17)32)14-31-9-7-20(8-10-31)30-13-18-3-6-23-27(25(18)29)35-12-11-34-23/h1-6,16,19-21,30H,7-15H2.
What are the key properties of 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde?
5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde has a molecular weight of 481.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-11-carbaldehyde is sourced from PubChem (CID 174605597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).