(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C32H35FN6O4 — CID 163227108

IUPAC(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(C(=C)C)cc24)OC[C@H]3C/N=C/C=C\N)C[C@H]1C
InChIInChI=1S/C32H35FN6O4/c1-6-26(41)37-15-20(5)38(16-19(37)4)31-23-13-22(18(2)3)27(28-24(33)9-7-10-25(28)40)30-29(23)39(32(42)36-31)21(17-43-30)14-35-12-8-11-34/h6-13,19-21,40H,1-2,14-17,34H2,3-5H3/b11-8-,35-12+/t19-,20+,21-/m1/s1
InChIKeyYTEXFNRUHUMGBB-MPKKZONTSA-N
MW586.67 g/mol
LogP4.03
Rot. Bonds7

About (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 163227108) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID163227108
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(C(=C)C)cc24)OC[C@H]3C/N=C/C=C\N)C[C@H]1C
InChIInChI=1S/C32H35FN6O4/c1-6-26(41)37-15-20(5)38(16-19(37)4)31-23-13-22(18(2)3)27(28-24(33)9-7-10-25(28)40)30-29(23)39(32(42)36-31)21(17-43-30)14-35-12-8-11-34/h6-13,19-21,40H,1-2,14-17,34H2,3-5H3/b11-8-,35-12+/t19-,20+,21-/m1/s1
InChIKeyYTEXFNRUHUMGBB-MPKKZONTSA-N
XLogP4.03
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 163227108) is (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5c(O)cccc5F)c(C(=C)C)cc24)OC[C@H]3C/N=C/C=C\N)C[C@H]1C.
What is the InChIKey of (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is YTEXFNRUHUMGBB-MPKKZONTSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-6-26(41)37-15-20(5)38(16-19(37)4)31-23-13-22(18(2)3)27(28-24(33)9-7-10-25(28)40)30-29(23)39(32(42)36-31)21(17-43-30)14-35-12-8-11-34/h6-13,19-21,40H,1-2,14-17,34H2,3-5H3/b11-8-,35-12+/t19-,20+,21-/m1/s1.
What are the key properties of (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 586.67 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-7-prop-1-en-2-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 163227108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).