5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C26H32FN5O3 — CID 89229818

IUPAC5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESC=C(/C=C1/CCCOC1=NN)CNC1CCN(CC2(O)Cn3c(=O)ccc4ccc(F)c2c43)CC1
InChIInChI=1S/C26H32FN5O3/c1-17(13-19-3-2-12-35-25(19)30-28)14-29-20-8-10-31(11-9-20)15-26(34)16-32-22(33)7-5-18-4-6-21(27)23(26)24(18)32/h4-7,13,20,29,34H,1-3,8-12,14-16,28H2/b19-13-,30-25?
InChIKeyQMBUIVLLFLYOOM-QKAFQTIYSA-N
MW481.57 g/mol
LogP1.96
Rot. Bonds6

About 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 89229818) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID89229818
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESC=C(/C=C1/CCCOC1=NN)CNC1CCN(CC2(O)Cn3c(=O)ccc4ccc(F)c2c43)CC1
InChIInChI=1S/C26H32FN5O3/c1-17(13-19-3-2-12-35-25(19)30-28)14-29-20-8-10-31(11-9-20)15-26(34)16-32-22(33)7-5-18-4-6-21(27)23(26)24(18)32/h4-7,13,20,29,34H,1-3,8-12,14-16,28H2/b19-13-,30-25?
InChIKeyQMBUIVLLFLYOOM-QKAFQTIYSA-N
XLogP1.96
TPSA105.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 89229818) is 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is C=C(/C=C1/CCCOC1=NN)CNC1CCN(CC2(O)Cn3c(=O)ccc4ccc(F)c2c43)CC1.
What is the InChIKey of 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is QMBUIVLLFLYOOM-QKAFQTIYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-17(13-19-3-2-12-35-25(19)30-28)14-29-20-8-10-31(11-9-20)15-26(34)16-32-22(33)7-5-18-4-6-21(27)23(26)24(18)32/h4-7,13,20,29,34H,1-3,8-12,14-16,28H2/b19-13-,30-25?.
What are the key properties of 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 481.57 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[2-[(Z)-[(2E)-2-hydrazinylideneoxan-3-ylidene]methyl]prop-2-enylamino]piperidin-1-yl]methyl]-3-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 89229818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).