1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one

C23H22F2N6O2 — CID 169074637

IUPAC1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)C1
InChIInChI=1S/C23H22F2N6O2/c1-2-20(32)30-8-3-4-16(13-30)28-23-27-12-14-10-19(22-26-7-9-31(22)21(14)29-23)33-18-6-5-15(24)11-17(18)25/h2,5-6,10-12,16,26H,1,3-4,7-9,13H2/b28-23+
InChIKeyZYZRBQMHOAHKBV-WEMUOSSPSA-N
MW452.47 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 169074637) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID169074637
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)C1
InChIInChI=1S/C23H22F2N6O2/c1-2-20(32)30-8-3-4-16(13-30)28-23-27-12-14-10-19(22-26-7-9-31(22)21(14)29-23)33-18-6-5-15(24)11-17(18)25/h2,5-6,10-12,16,26H,1,3-4,7-9,13H2/b28-23+
InChIKeyZYZRBQMHOAHKBV-WEMUOSSPSA-N
XLogP2.96
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene
CID 169220773
6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-N-(1-prop-2-enoylpiperidin-3-yl)pyrimidine-4-carboxamide
CID 167248113
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124698879
1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
CID 176551002
1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 166419273
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
1-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 118597413
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
1-[3-[5-amino-3-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264684
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965621
2-(2,4-difluorophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255916

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one (CID 169074637) is 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)C1.
What is the InChIKey of 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZYZRBQMHOAHKBV-WEMUOSSPSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-2-20(32)30-8-3-4-16(13-30)28-23-27-12-14-10-19(22-26-7-9-31(22)21(14)29-23)33-18-6-5-15(24)11-17(18)25/h2,5-6,10-12,16,26H,1,3-4,7-9,13H2/b28-23+.
What are the key properties of 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169074637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).