ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate

C30H33FN4O6 — CID 25102874

IUPACethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2
InChIInChI=1S/C30H33FN4O6/c1-2-38-28(37)6-3-19-13-24(31)30-29-23(19)4-5-27(36)35(29)22(18-41-30)17-34-9-7-20(8-10-34)32-15-21-14-25-26(16-33-21)40-12-11-39-25/h3-6,13-14,16,20,22,32H,2,7-12,15,17-18H2,1H3/b6-3+/t22-/m1/s1
InChIKeyFKARFSLSPWCUQG-XRRIUQSZSA-N
MW564.61 g/mol
LogP3.07
Rot. Bonds8

About ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate

ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate (PubChem CID 25102874) has the molecular formula C30H33FN4O6 and a molecular weight of 564.61 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate
PubChem CID25102874
Molecular FormulaC30H33FN4O6
Molecular Weight564.61 g/mol
Exact Mass564.24
IUPAC Nameethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2
InChIInChI=1S/C30H33FN4O6/c1-2-38-28(37)6-3-19-13-24(31)30-29-23(19)4-5-27(36)35(29)22(18-41-30)17-34-9-7-20(8-10-34)32-15-21-14-25-26(16-33-21)40-12-11-39-25/h3-6,13-14,16,20,22,32H,2,7-12,15,17-18H2,1H3/b6-3+/t22-/m1/s1
InChIKeyFKARFSLSPWCUQG-XRRIUQSZSA-N
XLogP3.07
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate with MolForge

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Related Compounds

(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
(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
(E)-but-2-enedioic acid;(2R)-2-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 68715843
(2R)-2-[[(3R,4S)-4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)-3-hydroxypiperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25104089
ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate
CID 59398096
3-[(2R)-6-fluoro-2-(hydroxymethyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoic acid
CID 68715065
(2R)-2-[[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 25103970
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride
CID 68514517
(E)-but-2-enedioic acid;(2R)-6-fluoro-2-[[4-(5,6,7,8-tetrahydrocinnolin-3-ylmethylamino)piperidin-1-yl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
CID 68713445
2-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 75103792
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1-methylquinolin-2-one
CID 24888620
10-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-8-methoxy-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;dihydrochloride
CID 68556261

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate (CID 25102874) is ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(F)c2c3c1ccc(=O)n3[C@H](CN1CCC(NCc3cc4c(cn3)OCCO4)CC1)CO2.
What is the InChIKey of ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate?
The InChIKey is FKARFSLSPWCUQG-XRRIUQSZSA-N. The full InChI is InChI=1S/C30H33FN4O6/c1-2-38-28(37)6-3-19-13-24(31)30-29-23(19)4-5-27(36)35(29)22(18-41-30)17-34-9-7-20(8-10-34)32-15-21-14-25-26(16-33-21)40-12-11-39-25/h3-6,13-14,16,20,22,32H,2,7-12,15,17-18H2,1H3/b6-3+/t22-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate has a molecular weight of 564.61 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-8-yl]prop-2-enoate is sourced from PubChem (CID 25102874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).