13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile

C28H23FN4O4 — CID 156797367

IUPAC13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n3c4c(c5c(cc24)C(=O)c2cccc(F)c2-5)OCC3)C[C@H]1C
InChIInChI=1S/C28H23FN4O4/c1-4-21(34)32-12-15(3)33(13-14(32)2)24-18-10-17-23(22-16(26(17)35)6-5-7-20(22)29)27-25(18)31(8-9-37-27)28(36)19(24)11-30/h4-7,10,14-15H,1,8-9,12-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyNOGXWYOOBPPPPO-CABCVRRESA-N
MW498.51 g/mol
LogP3.23
Rot. Bonds2

About 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile

13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile (PubChem CID 156797367) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile.

Molecular Properties

Compound Name13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
PubChem CID156797367
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
SMILESC=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n3c4c(c5c(cc24)C(=O)c2cccc(F)c2-5)OCC3)C[C@H]1C
InChIInChI=1S/C28H23FN4O4/c1-4-21(34)32-12-15(3)33(13-14(32)2)24-18-10-17-23(22-16(26(17)35)6-5-7-20(22)29)27-25(18)31(8-9-37-27)28(36)19(24)11-30/h4-7,10,14-15H,1,8-9,12-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyNOGXWYOOBPPPPO-CABCVRRESA-N
XLogP3.23
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile with MolForge

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Related Compounds

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,26-triazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaene-23-carbonitrile
CID 167185742
3-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxo-5-oxa-8-azatricyclo[6.3.1.04,12]dodeca-1,4(12),10-triene-10-carbonitrile
CID 167020451
tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
CID 156507637
8-(3-chloro-5-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 156520738
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520421
8-[2-fluoro-6-(3-methoxybutyl)phenyl]-7-methyl-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 163227214
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12-oxo-2-(triazol-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 163226962
1-[(2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167152657
7-(2,6-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292881
1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 163738028
(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 165088526
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087

Frequently Asked Questions

What is the IUPAC name of 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile?
The IUPAC name of 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile (CID 156797367) is 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile.
What is the SMILES notation for 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile?
The canonical SMILES for 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile is C=CC(=O)N1C[C@H](C)N(c2c(C#N)c(=O)n3c4c(c5c(cc24)C(=O)c2cccc(F)c2-5)OCC3)C[C@H]1C.
What is the InChIKey of 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile?
The InChIKey is NOGXWYOOBPPPPO-CABCVRRESA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-4-21(34)32-12-15(3)33(13-14(32)2)24-18-10-17-23(22-16(26(17)35)6-5-7-20(22)29)27-25(18)31(8-9-37-27)28(36)19(24)11-30/h4-7,10,14-15H,1,8-9,12-13H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile?
13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile has a molecular weight of 498.51 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile is sourced from PubChem (CID 156797367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).